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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:09 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029245

Secondary Accession Numbers

HMDB29245

Metabolite Identification

Common Name

Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside)

Description

Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 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. Based on a literature review very few articles have been published on Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside).

Structure

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


  Mrv0541 02241223272D          

 67 73  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -4.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9348   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -6.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735   -1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2410   -0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215   -7.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  1  0  0  0
 38 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 52 28  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  0  0  0  0
 61 43  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  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
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 54 63  1  0  0  0  0
 55 64  1  0  0  0  0
 56 65  1  0  0  0  0
 63 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0029245
     RDKit          3D
Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside)
116122  0  0  0  0  0  0  0  0999 V2000
   12.3665    2.9929   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8248    1.9016   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684    0.7605   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8099    0.6358   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809   -0.5135   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687   -0.6049   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.6347   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -1.6244    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -2.6212    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -0.5345    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.3983    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.5012    0.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7014   -0.3383    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.2335    1.1907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7510    0.4629    2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -0.2313    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    0.1674    1.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5717   -0.5428    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.2213    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4592   -1.1108    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.7805   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -1.5801   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -2.2338   -3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -2.0837   -4.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -1.2304   -4.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806   -2.7792   -5.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -3.6359   -5.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -4.3398   -6.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -3.7919   -3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -3.1005   -2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626   -3.2612   -1.5609 O   0  0  0  0  0  3  0  0  0  0  0  0
   -6.0851   -2.6684   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -2.9556    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287   -2.5192    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -2.8460    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -3.6258    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860   -3.9537    4.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873   -4.0842    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6183   -4.8647    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142   -3.7482    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    1.2257    0.6294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7944    1.5204   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.7389   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4408    2.8988    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    2.9009    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423    4.2241    2.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6848    4.4375    3.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    5.0994    1.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6499    6.1678    1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    4.2393    0.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3785    4.1727   -0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    2.0933    0.5703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9596    3.4307    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.6299    1.6016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2522    1.6239    2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.4631    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0586    1.4324   -0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    1.7681    0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7537    2.4787    1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.5072   -0.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6081   -0.0034   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034   -1.5375   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620   -1.4346   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3710   -2.4986   -2.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943   -3.6628   -2.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5911   -0.2921   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -0.1825   -2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340    3.6290   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    2.6902    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760    3.6304    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774    1.4546    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    0.2286    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -2.4891   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.6149    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.1056    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.5349    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.5205    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    0.0964    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.3382    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    0.0179    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.1826   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.9027   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -0.7118   -3.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -2.6536   -6.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -3.9485   -6.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491   -4.4562   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.9192    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245   -2.4838    4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3684    1.1843    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    1.9420   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7351    5.4852    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0496    0.7813   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 91  1  0
 41 92  1  1
 43 93  1  0
 43 94  1  0
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 58108  1  6
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 60110  1  6
 61111  1  0
 62112  1  0
 65113  1  0
 65114  1  0
 65115  1  0
 67116  1  0
M  CHG  1  31   1
M  END


  Mrv0541 02241223272D          

 67 73  0  0  0  0            999 V2000
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 63 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0029245

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](OCC4O[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1

> <INCHI_KEY>
ATUAHHCEJMJXSV-UHLYJCSBSA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.8348

> <EXACT_MASS>
949.261377496

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
90.32688301667163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
-0.26560000000000294

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.452087387334211

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387776472687299

> <JCHEM_PKA_STRONGEST_BASIC>
-3.944210199924709

> <JCHEM_POLAR_SURFACE_AREA>
376.27000000000004

> <JCHEM_REFRACTIVITY>
229.59660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029245
     RDKit          3D
Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside)
116122  0  0  0  0  0  0  0  0999 V2000
   12.3665    2.9929   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8248    1.9016   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684    0.7605   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8099    0.6358   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809   -0.5135   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687   -0.6049   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.6347   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -1.6244    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -2.6212    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -0.5345    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  31   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   60  C   UNK     0     -10.813  -9.177   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.479  -8.407   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -9.479  -6.867   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -17.481  -8.407   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -17.481 -11.487   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.814 -13.027   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -18.815  -9.177   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.480 -13.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   27                                                       
CONECT   12    7   13                                                       
CONECT   13   10   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   11   26   22                                                  
CONECT   28   26   52                                                       
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   38                                                       
CONECT   32   25                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   31   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   61                                                       
CONECT   44   45   48                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   44   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   28   45                                                       
CONECT   53   54   58                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   53   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   43   60   62                                                  
CONECT   62   61                                                            
CONECT   63   54   66                                                       
CONECT   64   55                                                            
CONECT   65   56   67                                                       
CONECT   66   63                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0029245
HETATM    1  C1  UNL     1      12.367   2.993  -0.055  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.825   1.902  -0.803  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.068   0.760  -0.997  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.810   0.636  -0.465  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.081  -0.513  -0.676  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.769  -0.605  -0.090  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.955  -1.635  -0.195  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.625  -1.624   0.449  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.890  -2.621   0.329  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.210  -0.534   1.167  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.001  -0.398   1.823  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.774  -0.501   0.900  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.701  -0.338   1.706  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.543   0.234   1.191  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.751   0.463   2.314  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.414  -0.231   2.417  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.373   0.167   1.306  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.572  -0.543   1.435  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.415  -0.221   0.388  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.459  -1.111   0.378  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.031  -1.780  -0.643  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.551  -1.580  -1.940  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.099  -2.234  -3.020  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.679  -2.084  -4.323  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.640  -1.230  -4.613  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.281  -2.779  -5.382  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.318  -3.636  -5.126  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.931  -4.340  -6.178  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.743  -3.792  -3.833  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.147  -3.101  -2.769  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.563  -3.261  -1.561  1.00  0.00           O1+
HETATM   32  C22 UNL     1      -6.085  -2.668  -0.478  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.664  -2.956   0.818  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.229  -2.519   2.029  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.894  -2.846   3.217  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.020  -3.626   3.204  1.00  0.00           C  
HETATM   37  O11 UNL     1      -8.686  -3.954   4.401  1.00  0.00           O  
HETATM   38  C27 UNL     1      -8.487  -4.084   1.990  1.00  0.00           C  
HETATM   39  O12 UNL     1      -9.618  -4.865   1.985  1.00  0.00           O  
HETATM   40  C28 UNL     1      -7.814  -3.748   0.839  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.951   1.226   0.629  1.00  0.00           C  
HETATM   42  O13 UNL     1      -4.794   1.520  -0.396  1.00  0.00           O  
HETATM   43  C30 UNL     1      -6.107   1.739  -0.106  1.00  0.00           C  
HETATM   44  C31 UNL     1      -6.441   2.899   0.765  1.00  0.00           C  
HETATM   45  O14 UNL     1      -5.859   2.901   2.016  1.00  0.00           O  
HETATM   46  C32 UNL     1      -5.842   4.224   2.445  1.00  0.00           C  
HETATM   47  O15 UNL     1      -4.685   4.438   3.228  1.00  0.00           O  
HETATM   48  C33 UNL     1      -5.752   5.099   1.249  1.00  0.00           C  
HETATM   49  O16 UNL     1      -6.650   6.168   1.453  1.00  0.00           O  
HETATM   50  C34 UNL     1      -6.296   4.239   0.136  1.00  0.00           C  
HETATM   51  O17 UNL     1      -5.379   4.173  -0.919  1.00  0.00           O  
HETATM   52  C35 UNL     1      -2.725   2.093   0.570  1.00  0.00           C  
HETATM   53  O18 UNL     1      -2.960   3.431   0.840  1.00  0.00           O  
HETATM   54  C36 UNL     1      -1.708   1.630   1.602  1.00  0.00           C  
HETATM   55  O19 UNL     1      -2.252   1.624   2.891  1.00  0.00           O  
HETATM   56  C37 UNL     1       1.754   1.463   0.377  1.00  0.00           C  
HETATM   57  O20 UNL     1       1.059   1.432  -0.857  1.00  0.00           O  
HETATM   58  C38 UNL     1       3.205   1.768   0.061  1.00  0.00           C  
HETATM   59  O21 UNL     1       3.754   2.479   1.118  1.00  0.00           O  
HETATM   60  C39 UNL     1       3.988   0.507  -0.179  1.00  0.00           C  
HETATM   61  O22 UNL     1       3.608  -0.003  -1.439  1.00  0.00           O  
HETATM   62  C40 UNL     1      10.603  -1.537  -1.416  1.00  0.00           C  
HETATM   63  C41 UNL     1      11.862  -1.435  -1.960  1.00  0.00           C  
HETATM   64  O23 UNL     1      12.371  -2.499  -2.713  1.00  0.00           O  
HETATM   65  C42 UNL     1      11.594  -3.663  -2.908  1.00  0.00           C  
HETATM   66  C43 UNL     1      12.591  -0.292  -1.751  1.00  0.00           C  
HETATM   67  O24 UNL     1      13.860  -0.182  -2.297  1.00  0.00           O  
HETATM   68  H1  UNL     1      11.634   3.629  -0.568  1.00  0.00           H  
HETATM   69  H2  UNL     1      12.005   2.690   0.958  1.00  0.00           H  
HETATM   70  H3  UNL     1      13.276   3.630   0.149  1.00  0.00           H  
HETATM   71  H4  UNL     1      10.377   1.455   0.135  1.00  0.00           H  
HETATM   72  H5  UNL     1       8.385   0.229   0.497  1.00  0.00           H  
HETATM   73  H6  UNL     1       8.258  -2.489  -0.751  1.00  0.00           H  
HETATM   74  H7  UNL     1       4.926   0.615   2.276  1.00  0.00           H  
HETATM   75  H8  UNL     1       4.842  -1.106   2.667  1.00  0.00           H  
HETATM   76  H9  UNL     1       3.855  -1.535   0.459  1.00  0.00           H  
HETATM   77  H10 UNL     1       1.005  -0.521   0.542  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.912   0.096   3.364  1.00  0.00           H  
HETATM   79  H12 UNL     1      -0.260  -1.338   2.420  1.00  0.00           H  
HETATM   80  H13 UNL     1      -0.925   0.018   0.310  1.00  0.00           H  
HETATM   81  H14 UNL     1      -2.824  -0.183  -0.542  1.00  0.00           H  
HETATM   82  H15 UNL     1      -3.741  -0.903  -2.111  1.00  0.00           H  
HETATM   83  H16 UNL     1      -3.168  -0.712  -3.930  1.00  0.00           H  
HETATM   84  H17 UNL     1      -4.946  -2.654  -6.399  1.00  0.00           H  
HETATM   85  H18 UNL     1      -7.734  -3.949  -6.686  1.00  0.00           H  
HETATM   86  H19 UNL     1      -7.549  -4.456  -3.633  1.00  0.00           H  
HETATM   87  H20 UNL     1      -5.357  -1.919   2.089  1.00  0.00           H  
HETATM   88  H21 UNL     1      -6.525  -2.484   4.173  1.00  0.00           H  
HETATM   89  H22 UNL     1      -8.365  -3.633   5.293  1.00  0.00           H  
HETATM   90  H23 UNL     1     -10.135  -5.127   2.810  1.00  0.00           H  
HETATM   91  H24 UNL     1      -8.221  -4.130  -0.100  1.00  0.00           H  
HETATM   92  H25 UNL     1      -4.368   1.184   1.634  1.00  0.00           H  
HETATM   93  H26 UNL     1      -6.618   1.942  -1.098  1.00  0.00           H  
HETATM   94  H27 UNL     1      -6.638   0.806   0.248  1.00  0.00           H  
HETATM   95  H28 UNL     1      -7.562   2.799   0.989  1.00  0.00           H  
HETATM   96  H29 UNL     1      -6.700   4.477   3.117  1.00  0.00           H  
HETATM   97  H30 UNL     1      -4.240   5.277   2.996  1.00  0.00           H  
HETATM   98  H31 UNL     1      -4.735   5.485   1.021  1.00  0.00           H  
HETATM   99  H32 UNL     1      -7.036   6.159   2.363  1.00  0.00           H  
HETATM  100  H33 UNL     1      -7.281   4.631  -0.222  1.00  0.00           H  
HETATM  101  H34 UNL     1      -5.830   4.459  -1.753  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.226   2.029  -0.410  1.00  0.00           H  
HETATM  103  H36 UNL     1      -2.129   3.949   0.894  1.00  0.00           H  
HETATM  104  H37 UNL     1      -0.857   2.294   1.582  1.00  0.00           H  
HETATM  105  H38 UNL     1      -1.926   2.356   3.464  1.00  0.00           H  
HETATM  106  H39 UNL     1       1.381   2.354   0.929  1.00  0.00           H  
HETATM  107  H40 UNL     1       0.352   2.109  -0.878  1.00  0.00           H  
HETATM  108  H41 UNL     1       3.215   2.384  -0.844  1.00  0.00           H  
HETATM  109  H42 UNL     1       3.609   3.433   0.952  1.00  0.00           H  
HETATM  110  H43 UNL     1       5.050   0.781  -0.277  1.00  0.00           H  
HETATM  111  H44 UNL     1       3.608   0.701  -2.129  1.00  0.00           H  
HETATM  112  H45 UNL     1      10.038  -2.472  -1.603  1.00  0.00           H  
HETATM  113  H46 UNL     1      11.315  -4.142  -1.941  1.00  0.00           H  
HETATM  114  H47 UNL     1      10.698  -3.510  -3.509  1.00  0.00           H  
HETATM  115  H48 UNL     1      12.238  -4.403  -3.425  1.00  0.00           H  
HETATM  116  H49 UNL     1      14.235  -0.943  -2.843  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   62   62
CONECT    6    7    7   72
CONECT    7    8   73
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   74   75
CONECT   12   13   60   76
CONECT   13   14
CONECT   14   15   56   77
CONECT   15   16
CONECT   16   17   78   79
CONECT   17   18   54   80
CONECT   18   19
CONECT   19   20   41   81
CONECT   20   21
CONECT   21   22   22   32
CONECT   22   23   82
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   83
CONECT   26   27   27   84
CONECT   27   28   29
CONECT   28   85
CONECT   29   30   30   86
CONECT   30   31
CONECT   31   32   32
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   87
CONECT   35   36   36   88
CONECT   36   37   38
CONECT   37   89
CONECT   38   39   40   40
CONECT   39   90
CONECT   40   91
CONECT   41   42   52   92
CONECT   42   43
CONECT   43   44   93   94
CONECT   44   45   50   95
CONECT   45   46
CONECT   46   47   48   96
CONECT   47   97
CONECT   48   49   50   98
CONECT   49   99
CONECT   50   51  100
CONECT   51  101
CONECT   52   53   54  102
CONECT   53  103
CONECT   54   55  104
CONECT   55  105
CONECT   56   57   58  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61  110
CONECT   61  111
CONECT   62   63  112
CONECT   63   64   66   66
CONECT   64   65
CONECT   65  113  114  115
CONECT   66   67
CONECT   67  116
END

HMDB0029245
     RDKit          3D
Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside)
116122  0  0  0  0  0  0  0  0999 V2000
   12.3665    2.9929   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8248    1.9016   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684    0.7605   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8099    0.6358   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809   -0.5135   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687   -0.6049   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.6347   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -1.6244    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -2.6212    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -0.5345    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.3983    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.5012    0.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7014   -0.3383    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.2335    1.1907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7510    0.4629    2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -0.2313    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    0.1674    1.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5717   -0.5428    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.2213    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4592   -1.1108    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -1.7805   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -1.5801   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -2.2338   -3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -2.0837   -4.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -1.2304   -4.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806   -2.7792   -5.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -3.6359   -5.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -4.3398   -6.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -3.7919   -3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -3.1005   -2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626   -3.2612   -1.5609 O   0  0  0  0  0  3  0  0  0  0  0  0
   -6.0851   -2.6684   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644   -2.9556    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287   -2.5192    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -2.8460    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -3.6258    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860   -3.9537    4.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873   -4.0842    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6183   -4.8647    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142   -3.7482    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    1.2257    0.6294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7944    1.5204   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.7389   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4408    2.8988    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    2.9009    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423    4.2241    2.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6848    4.4375    3.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    5.0994    1.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6499    6.1678    1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    4.2393    0.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3785    4.1727   -0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    2.0933    0.5703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9596    3.4307    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.6299    1.6016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2522    1.6239    2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.4631    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0586    1.4324   -0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    1.7681    0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7537    2.4787    1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.5072   -0.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6081   -0.0034   -1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034   -1.5375   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620   -1.4346   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3710   -2.4986   -2.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943   -3.6628   -2.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5911   -0.2921   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -0.1825   -2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340    3.6290   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    2.6902    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760    3.6304    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774    1.4546    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    0.2286    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -2.4891   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.6149    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.1056    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.5349    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.5205    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    0.0964    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.3382    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    0.0179    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.1826   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -0.9027   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -0.7118   -3.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -2.6536   -6.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -3.9485   -6.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491   -4.4562   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.9192    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245   -2.4838    4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651   -3.6331    5.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1345   -5.1269    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -4.1305   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    1.1843    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    1.9420   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.8062    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623    2.7986    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003    4.4768    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    5.2772    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    5.4852    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    6.1588    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    4.6310   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    4.4592   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    2.0293   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    3.9495    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.2939    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    2.3560    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    2.3545    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    2.1086   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.3837   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    3.4326    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.7813   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.7006   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378   -2.4721   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148   -4.1423   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6983   -3.5099   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2381   -4.4027   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348   -0.9427   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 56106  1  1
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 59109  1  0
 60110  1  6
 61111  1  0
 62112  1  0
 65113  1  0
 65114  1  0
 65115  1  0
 67116  1  0
M  CHG  1  31   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₄₉O₂₄

Average Molecular Weight

949.8348

Monoisotopic Molecular Weight

949.261377496

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](OCC4O[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0029245)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19166298)

Cellular substructure

Extracellular (HMDB: HMDB0029245)
Cytoplasm (HMDB: HMDB0029245)

Source

Endogenous

Endogenous (HMDB: HMDB0029245)

Plant

Plant (HMDB: HMDB0029245)

Exogenous

Food

Food (HMDB: HMDB0029245)

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
Water Solubility	0.37 g/L	ALOGPS
logP	1.91	ALOGPS
logP	-0.27	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.9	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	229.6 m³·mol⁻¹	ChemAxon
Polarizability	90.33 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	285.898	30932474
DeepCCS	[M-H]-	284.215	30932474
DeepCCS	[M-2H]-	318.247	30932474
DeepCCS	[M+Na]+	292.055	30932474
AllCCS	[M+H]+	280.5	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	280.0	32859911
AllCCS	[M+Na]+	279.9	32859911
AllCCS	[M-H]-	272.0	32859911
AllCCS	[M+Na-2H]-	277.3	32859911
AllCCS	[M+HCOO]-	283.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 10V, Positive-QTOF	splash10-0udi-0000000009-4181f820dbc8d16724ab	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 20V, Positive-QTOF	splash10-0a4i-0200000009-a7a3a9083a2580842047	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 40V, Positive-QTOF	splash10-053r-5920000033-25a213d4a0855e181f7c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 10V, Negative-QTOF	splash10-0002-0100000009-11118dc604b0f87b8a4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 20V, Negative-QTOF	splash10-052b-1310000009-220373d319f3a549b53e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 40V, Negative-QTOF	splash10-0f89-3900000000-3348a40e1a86953b93df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 10V, Positive-QTOF	splash10-001j-0040070009-654792c28d40371d825a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 20V, Positive-QTOF	splash10-01pt-0181080419-0b9ad44460007908032e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 40V, Positive-QTOF	splash10-00tr-0290130000-a6e5193f316787b856bd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	19166298	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB000069

KNApSAcK ID

Not Available

Chemspider ID

35031943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750823

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) (HMDB0029245)

MOL for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

3D MOL for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

3D SDF for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

3D-SDF for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

PDB for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

3D PDB for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

SMILES for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

INCHI for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

Structure for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

3D Structure for HMDB0029245 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra