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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:58:12 UTC

Update Date

2021-09-22 16:58:12 UTC

HMDB ID

HMDB0301763

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside

Description

Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside can be found in eggplant and potato, which makes delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241216102D          

 65 71  0  0  0  0            999 V2000
    1.0725   -3.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -7.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -6.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -4.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -6.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -4.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -4.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -5.2664    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575   -4.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    4.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    6.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    7.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 42  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  2  0  0  0  0
M  CHG  1  36   1
M  END

HMDB0301763
     RDKit          3D
Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    3.5921   -3.6665    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -2.5533    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -2.0691    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.0004   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -1.3859   -1.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.8341   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4014   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -0.8278   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -1.3593   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -1.6656    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.7951    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    0.5263    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.4217    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    2.7371    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    3.0091   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    3.8713   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.9770   -2.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    3.3997   -3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    2.2534   -4.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0897   -4.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.6251   -4.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    4.2226   -4.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    5.6012   -3.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    6.4007   -3.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    4.9903   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    6.0637   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    3.6027    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    3.2060    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348    4.1561    2.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    1.9088    2.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    0.9808    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442   -0.2397    2.4588 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.8435   -1.1720    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -2.5134    2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.6418    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -4.9152    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -6.0400    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -5.0933    3.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903   -6.3579    4.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -3.9793    4.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615   -4.0629    5.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -2.7224    3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.5692   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.1162   -3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -3.2489   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -4.6446   -1.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -2.9059   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -3.3315    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -0.5161   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    0.6369   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -0.2089    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    0.6605    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.7682    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    2.6200    2.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    2.2208    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262    1.6035    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939    1.2414    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046    0.2640   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132   -0.0883   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4399    0.5729   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055    0.3084   -0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.6369    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    1.9894    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.5160    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -1.3596    3.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -4.3646    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -3.1554    3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -4.2095    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -3.0004    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.2107    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.2502   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -1.0278   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.1934    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -0.5498   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.8544   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    4.2840   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    3.6429   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    2.0772   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    2.5423   -5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    0.3995   -5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    5.1170   -5.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    3.4719   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    6.2671   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    6.3495   -4.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    4.7973   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    6.3760   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    4.6426    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0142    3.8930    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1623    1.5774    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -3.5708    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58106  1  0
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 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  32   1
M  END


  Mrv0541 02241216102D          

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 63 64  2  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
HMDB0301763

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-15-29(49)39(65-28(48)7-4-16-2-5-18(44)6-3-16)37(57)40(59-15)58-14-27-32(52)34(54)36(56)42(64-27)62-25-12-20-23(60-38(25)17-8-21(46)30(50)22(47)9-17)10-19(45)11-24(20)61-41-35(55)33(53)31(51)26(13-43)63-41/h2-12,15,26-27,29,31-37,39-43,49,51-57H,13-14H2,1H3,(H4-,44,45,46,47,48,50)/p+1

> <INCHI_KEY>
HYLOPHQDODSUIK-UHFFFAOYSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.8088

> <EXACT_MASS>
919.25081281

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
89.63105251356866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.17810000000000414

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576682737557765

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611932159141921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540783867535003

> <JCHEM_POLAR_SURFACE_AREA>
378.04

> <JCHEM_REFRACTIVITY>
222.801

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301763
     RDKit          3D
Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    3.5921   -3.6665    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6964   -2.0691    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.0004   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -1.3859   -1.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.8341   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4014   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -0.8278   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -1.3593   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -1.6656    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0563    0.5263    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.4217    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    2.7371    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    3.0091   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7723    2.9770   -2.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    3.3997   -3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    2.2534   -4.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0897   -4.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.6251   -4.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    4.2226   -4.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    5.6012   -3.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1502    4.2840   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    3.6429   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9964    2.5423   -5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2885    6.2671   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    6.3495   -4.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8809    4.6426    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0142    3.8930    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7989   -3.5708    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -6.9674    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6257   -4.9327    5.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -1.8451    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -3.3174   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.8825   -3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -3.0463   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -4.9732   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -3.4653   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -2.7860    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -1.3123   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    1.4571   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.3038    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    3.1979    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.4807    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -0.3212   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502   -0.9176   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3057   -0.3180    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593    2.1217    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389    2.7748    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -1.9156    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.7742    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 49101  1  0
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 58106  1  0
 59107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  32   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  O   UNK     0       2.002  -6.750   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.002  -5.210   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.334  -4.440   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.334  -2.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.669  -2.130   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.669  -0.590   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.004   0.180   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.336  -0.590   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.670   0.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.590   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.667  -5.210   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667  -4.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -2.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -2.130   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.002  -0.590   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.669   2.490   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.004   1.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.336   2.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.670   1.720   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.003   2.490   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.667  -2.130   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.336   4.030   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.334 -13.681   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.334 -12.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.002 -11.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.002  -9.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.334  -9.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.669  -9.831   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.004  -9.060   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.669 -11.371   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.004 -12.141   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.001  -9.831   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.666  -9.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.334  -9.831   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.999  -9.060   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.667  -9.831   0.000  0.00  0.00           O+1
HETATM   37  C   UNK     0       0.667  -9.060   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.667  -7.520   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.667  -6.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.999  -7.520   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.334  -6.750   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.666  -7.520   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.334  -5.210   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.666  -4.440   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.001  -5.210   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.336  -4.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.668  -5.210   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.003  -4.440   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.334  -2.130   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.666  -2.900   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.001  -2.130   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.336  -2.900   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.668  -2.130   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.001  -0.590   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.620   4.440   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.955   5.210   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.955   6.750   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.290   7.520   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.290   9.060   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.955   9.831   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.955  11.371   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.290  12.141   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.622  11.371   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.622   9.831   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       7.290  13.681   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    2   11   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    7   16   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19    9   18   20                                                  
CONECT   20   19                                                            
CONECT   21   13                                                            
CONECT   22   18   56                                                       
CONECT   23   24                                                            
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   24   28   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   26   36   38                                                  
CONECT   38    1   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   33   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   44   49   51                                                  
CONECT   51   50   52   54                                                  
CONECT   52   46   51   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   56                                                            
CONECT   56   22   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   59   63                                                       
CONECT   65   62                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0301763
HETATM    1  C1  UNL     1       3.592  -3.666   2.063  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.929  -2.553   1.060  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.696  -2.069   0.643  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.792  -1.000  -0.268  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.162  -1.386  -1.421  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.876  -0.834  -1.525  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.033  -1.401  -0.431  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.239  -0.828  -0.355  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.367  -1.359  -0.870  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.202  -1.666   0.267  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.048  -0.795   0.879  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.056   0.526   0.394  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.890   1.422   0.983  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.893   2.737   0.448  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.109   3.009  -0.567  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.102   3.871  -1.595  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.772   2.977  -2.717  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.412   3.400  -3.836  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.370   2.253  -4.835  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.952   1.090  -4.365  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.663   4.625  -4.308  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.500   4.223  -4.930  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.410   5.601  -3.206  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.314   6.401  -3.561  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.163   4.990  -1.818  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.499   6.064  -0.933  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.775   3.603   1.055  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.571   3.206   2.100  1.00  0.00           C  
HETATM   29  O11 UNL     1      -7.435   4.156   2.672  1.00  0.00           O  
HETATM   30  C19 UNL     1      -6.545   1.909   2.603  1.00  0.00           C  
HETATM   31  C20 UNL     1      -5.663   0.981   2.012  1.00  0.00           C  
HETATM   32  O12 UNL     1      -5.644  -0.240   2.459  1.00  0.00           O1+
HETATM   33  C21 UNL     1      -4.843  -1.172   1.909  1.00  0.00           C  
HETATM   34  C22 UNL     1      -4.906  -2.513   2.468  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.346  -3.642   1.913  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.457  -4.915   2.469  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.876  -6.040   1.889  1.00  0.00           O  
HETATM   38  C25 UNL     1      -5.166  -5.093   3.650  1.00  0.00           C  
HETATM   39  O14 UNL     1      -5.290  -6.358   4.223  1.00  0.00           O  
HETATM   40  C26 UNL     1      -5.736  -3.979   4.232  1.00  0.00           C  
HETATM   41  O15 UNL     1      -6.462  -4.063   5.397  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.598  -2.722   3.640  1.00  0.00           C  
HETATM   43  C28 UNL     1      -2.278  -2.569  -1.721  1.00  0.00           C  
HETATM   44  O16 UNL     1      -2.530  -2.116  -3.056  1.00  0.00           O  
HETATM   45  C29 UNL     1      -0.959  -3.249  -1.767  1.00  0.00           C  
HETATM   46  O17 UNL     1      -1.153  -4.645  -1.695  1.00  0.00           O  
HETATM   47  C30 UNL     1      -0.180  -2.906  -0.512  1.00  0.00           C  
HETATM   48  O18 UNL     1      -0.957  -3.332   0.553  1.00  0.00           O  
HETATM   49  C31 UNL     1       4.212  -0.516  -0.396  1.00  0.00           C  
HETATM   50  O19 UNL     1       4.342   0.637  -1.151  1.00  0.00           O  
HETATM   51  C32 UNL     1       4.664  -0.209   1.021  1.00  0.00           C  
HETATM   52  O20 UNL     1       5.703   0.660   1.184  1.00  0.00           O  
HETATM   53  C33 UNL     1       6.188   1.768   1.527  1.00  0.00           C  
HETATM   54  O21 UNL     1       5.348   2.620   2.051  1.00  0.00           O  
HETATM   55  C34 UNL     1       7.612   2.221   1.397  1.00  0.00           C  
HETATM   56  C35 UNL     1       8.526   1.603   0.916  1.00  0.00           C  
HETATM   57  C36 UNL     1       9.794   1.241   0.460  1.00  0.00           C  
HETATM   58  C37 UNL     1      10.105   0.264  -0.379  1.00  0.00           C  
HETATM   59  C38 UNL     1      11.413  -0.088  -0.730  1.00  0.00           C  
HETATM   60  C39 UNL     1      12.440   0.573  -0.217  1.00  0.00           C  
HETATM   61  O22 UNL     1      13.806   0.308  -0.482  1.00  0.00           O  
HETATM   62  C40 UNL     1      12.190   1.637   0.689  1.00  0.00           C  
HETATM   63  C41 UNL     1      10.923   1.989   1.040  1.00  0.00           C  
HETATM   64  C42 UNL     1       4.782  -1.516   1.760  1.00  0.00           C  
HETATM   65  O23 UNL     1       4.432  -1.360   3.086  1.00  0.00           O  
HETATM   66  H1  UNL     1       4.437  -4.365   2.107  1.00  0.00           H  
HETATM   67  H2  UNL     1       3.414  -3.155   3.049  1.00  0.00           H  
HETATM   68  H3  UNL     1       2.714  -4.209   1.698  1.00  0.00           H  
HETATM   69  H4  UNL     1       4.415  -3.000   0.206  1.00  0.00           H  
HETATM   70  H5  UNL     1       2.156  -0.211   0.225  1.00  0.00           H  
HETATM   71  H6  UNL     1       0.932   0.250  -1.364  1.00  0.00           H  
HETATM   72  H7  UNL     1       0.514  -1.028  -2.537  1.00  0.00           H  
HETATM   73  H8  UNL     1       0.511  -1.193   0.540  1.00  0.00           H  
HETATM   74  H9  UNL     1      -2.917  -0.550  -1.421  1.00  0.00           H  
HETATM   75  H10 UNL     1      -3.417   0.854  -0.403  1.00  0.00           H  
HETATM   76  H11 UNL     1      -5.150   4.284  -1.819  1.00  0.00           H  
HETATM   77  H12 UNL     1      -5.481   3.643  -3.554  1.00  0.00           H  
HETATM   78  H13 UNL     1      -3.348   2.077  -5.179  1.00  0.00           H  
HETATM   79  H14 UNL     1      -4.996   2.542  -5.739  1.00  0.00           H  
HETATM   80  H15 UNL     1      -4.777   0.400  -5.088  1.00  0.00           H  
HETATM   81  H16 UNL     1      -4.375   5.117  -5.048  1.00  0.00           H  
HETATM   82  H17 UNL     1      -2.057   3.472  -4.441  1.00  0.00           H  
HETATM   83  H18 UNL     1      -4.288   6.267  -3.113  1.00  0.00           H  
HETATM   84  H19 UNL     1      -2.200   6.350  -4.562  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.109   4.797  -1.707  1.00  0.00           H  
HETATM   86  H21 UNL     1      -4.415   6.376  -1.147  1.00  0.00           H  
HETATM   87  H22 UNL     1      -5.881   4.643   0.729  1.00  0.00           H  
HETATM   88  H23 UNL     1      -8.014   3.893   3.433  1.00  0.00           H  
HETATM   89  H24 UNL     1      -7.162   1.577   3.417  1.00  0.00           H  
HETATM   90  H25 UNL     1      -3.799  -3.571   0.991  1.00  0.00           H  
HETATM   91  H26 UNL     1      -3.980  -6.967   2.339  1.00  0.00           H  
HETATM   92  H27 UNL     1      -5.796  -6.586   5.053  1.00  0.00           H  
HETATM   93  H28 UNL     1      -6.626  -4.933   5.875  1.00  0.00           H  
HETATM   94  H29 UNL     1      -6.079  -1.845   4.131  1.00  0.00           H  
HETATM   95  H30 UNL     1      -3.077  -3.317  -1.507  1.00  0.00           H  
HETATM   96  H31 UNL     1      -2.893  -2.882  -3.600  1.00  0.00           H  
HETATM   97  H32 UNL     1      -0.374  -3.046  -2.677  1.00  0.00           H  
HETATM   98  H33 UNL     1      -1.578  -4.973  -2.534  1.00  0.00           H  
HETATM   99  H34 UNL     1       0.771  -3.465  -0.471  1.00  0.00           H  
HETATM  100  H35 UNL     1      -0.820  -2.786   1.342  1.00  0.00           H  
HETATM  101  H36 UNL     1       4.855  -1.312  -0.868  1.00  0.00           H  
HETATM  102  H37 UNL     1       4.410   1.457  -0.599  1.00  0.00           H  
HETATM  103  H38 UNL     1       3.738   0.304   1.467  1.00  0.00           H  
HETATM  104  H39 UNL     1       7.895   3.198   1.770  1.00  0.00           H  
HETATM  105  H40 UNL     1       7.897   0.481   0.677  1.00  0.00           H  
HETATM  106  H41 UNL     1       9.297  -0.321  -0.881  1.00  0.00           H  
HETATM  107  H42 UNL     1      11.550  -0.918  -1.436  1.00  0.00           H  
HETATM  108  H43 UNL     1      14.306  -0.318   0.088  1.00  0.00           H  
HETATM  109  H44 UNL     1      13.059   2.122   1.054  1.00  0.00           H  
HETATM  110  H45 UNL     1      10.639   2.775   1.682  1.00  0.00           H  
HETATM  111  H46 UNL     1       5.840  -1.916   1.637  1.00  0.00           H  
HETATM  112  H47 UNL     1       5.102  -1.774   3.719  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   49   70
CONECT    5    6
CONECT    6    7   71   72
CONECT    7    8   47   73
CONECT    8    9
CONECT    9   10   43   74
CONECT   10   11
CONECT   11   12   12   33
CONECT   12   13   75
CONECT   13   14   14   31
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   76
CONECT   17   18
CONECT   18   19   21   77
CONECT   19   20   78   79
CONECT   20   80
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   83
CONECT   24   84
CONECT   25   26   85
CONECT   26   86
CONECT   27   28   28   87
CONECT   28   29   30
CONECT   29   88
CONECT   30   31   31   89
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   42
CONECT   35   36   90
CONECT   36   37   38   38
CONECT   37   91
CONECT   38   39   40
CONECT   39   92
CONECT   40   41   42   42
CONECT   41   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   99
CONECT   48  100
CONECT   49   50   51  101
CONECT   50  102
CONECT   51   52   64  103
CONECT   52   53
CONECT   53   54   54   55
CONECT   55   56   56  104
CONECT   56   57  105
CONECT   57   58   58   63
CONECT   58   59  106
CONECT   59   60   60  107
CONECT   60   61   62
CONECT   61  108
CONECT   62   63   63  109
CONECT   63  110
CONECT   64   65  111
CONECT   65  112
END

HMDB0301763
     RDKit          3D
Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    3.5921   -3.6665    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -2.5533    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -2.0691    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.0004   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -1.3859   -1.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.8341   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4014   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -0.8278   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -1.3593   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -1.6656    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.7951    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    0.5263    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.4217    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    2.7371    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    3.0091   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    3.8713   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.9770   -2.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    3.3997   -3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    2.2534   -4.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0897   -4.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.6251   -4.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    4.2226   -4.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    5.6012   -3.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    6.4007   -3.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    4.9903   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    6.0637   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    3.6027    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    3.2060    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348    4.1561    2.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    1.9088    2.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    0.9808    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442   -0.2397    2.4588 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.8435   -1.1720    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -2.5134    2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.6418    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -4.9152    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -6.0400    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -5.0933    3.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903   -6.3579    4.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -3.9793    4.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4615   -4.0629    5.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -2.7224    3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.5692   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.1162   -3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -3.2489   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -4.6446   -1.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -2.9059   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -3.3315    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -0.5161   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    0.6369   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -0.2089    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    0.6605    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.7682    1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    2.6200    2.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    2.2208    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262    1.6035    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939    1.2414    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046    0.2640   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132   -0.0883   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4399    0.5729   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055    0.3084   -0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.6369    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    1.9894    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.5160    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -1.3596    3.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -4.3646    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -3.1554    3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -4.2095    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -3.0004    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.2107    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.2502   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -1.0278   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.1934    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -0.5498   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.8544   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    4.2840   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    3.6429   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    2.0772   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    2.5423   -5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    0.3995   -5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    5.1170   -5.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    3.4719   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    6.2671   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    6.3495   -4.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    4.7973   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    6.3760   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    4.6426    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0142    3.8930    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1623    1.5774    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -3.5708    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -6.9674    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -6.5861    5.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257   -4.9327    5.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -1.8451    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -3.3174   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.8825   -3.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -3.0463   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -4.9732   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -3.4653   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -2.7860    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -1.3123   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    1.4571   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.3038    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    3.1979    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.4807    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -0.3212   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502   -0.9176   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3057   -0.3180    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593    2.1217    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389    2.7748    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -1.9156    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.7742    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  CHG  1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₇O₂₃

Average Molecular Weight

919.8088

Monoisotopic Molecular Weight

919.25081281

IUPAC Name

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

Traditional Name

CAS Registry Number

28463-30-1

SMILES

CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C42H46O23/c1-15-29(49)39(65-28(48)7-4-16-2-5-18(44)6-3-16)37(57)40(59-15)58-14-27-32(52)34(54)36(56)42(64-27)62-25-12-20-23(60-38(25)17-8-21(46)30(50)22(47)9-17)10-19(45)11-24(20)61-41-35(55)33(53)31(51)26(13-43)63-41/h2-12,15,26-27,29,31-37,39-43,49,51-57H,13-14H2,1H3,(H4-,44,45,46,47,48,50)/p+1

InChI Key

HYLOPHQDODSUIK-UHFFFAOYSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
1-benzopyran
Benzopyran
Benzenetriol
Pyrogallol derivative
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301763)

Food

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0301763)
Antioxidant (HMDB: HMDB0301763)

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	1.68	ALOGPS
logP	-0.18	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	378.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	222.8 m³·mol⁻¹	ChemAxon
Polarizability	89.63 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]+	274.946	32859911
AllCCS	[M+H-H2O]+	275.382	32859911
AllCCS	[M+Na]+	274.355	32859911
AllCCS	[M+NH4]+	274.494	32859911
AllCCS	[M-H]-	265.803	32859911
AllCCS	[M+Na-2H]-	270.927	32859911
AllCCS	[M+HCOO]-	276.571	32859911
DeepCCS	[M+H]+	275.445	30932474
DeepCCS	[M-H]-	273.68	30932474
DeepCCS	[M-2H]-	307.712	30932474
DeepCCS	[M+Na]+	281.59	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.9208 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1843.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	406.9 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	461.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	881.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	829.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	470.5 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	1335.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	398.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	513.5 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	247.9 seconds	40023050

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 - Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000009-8d51cb06abcb0b9707d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside 20V, Positive-QTOF	splash10-056r-0200000009-67ebafa30a566367aeb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside 40V, Positive-QTOF	splash10-03dj-6900000202-586d8287d5720a9ef299	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside 10V, Negative-QTOF	splash10-014i-1200000009-221d9824acfa54cf08fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside 20V, Negative-QTOF	splash10-00or-4500000009-08fafd204c875fe61df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside 40V, Negative-QTOF	splash10-0abc-9100000000-dc962fe73a0c34a242d6	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

FDB000680

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

157009748

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 Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside (HMDB0301763)

MOL for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

3D MOL for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

3D SDF for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

3D-SDF for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

PDB for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

3D PDB for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

SMILES for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

INCHI for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

Structure for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

3D Structure for HMDB0301763 (Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra