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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:18:40 UTC

Update Date

2021-09-23 03:18:40 UTC

HMDB ID

HMDB0301881

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-o-(2"-xylosyl-6"-glucosyl-galactoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(2"-xylosyl-6"-glucosyl-galactoside) can be found in carrot and wild carrot, which makes cyanidin 3-o-(2"-xylosyl-6"-glucosyl-galactoside) a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241223282D          

 52 57  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
  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
M  CHG  1  12   1
M  END

HMDB0301881
     RDKit          3D
Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)"
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.1589    1.4826    1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    0.7060    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229   -0.5033    1.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2707   -0.1648    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -1.2688   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7924   -0.8682   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.8172   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.0672   -0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3664   -0.0738   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.3854   -0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6446   -0.5618   -0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -1.4350    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.0279    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.9769    1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5659    3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.1154    3.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -4.5376    3.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -4.9330    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -5.9162    2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -4.3502    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -3.3650    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.8354   -0.3612 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4714   -1.8929   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -1.4378   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.7924   -2.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.3345   -4.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5522   -4.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -0.1300   -6.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -1.2104   -3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -1.4132   -4.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -1.6317   -2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.2987    0.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4877    2.6185    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    3.2800    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    4.7059    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    5.4661    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    6.6931    0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3515    7.3504    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    6.3628   -1.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1463    6.6277   -1.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    4.8818   -1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6398    4.5558   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    0.9532    1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4877    0.4748    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.0591    0.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3564   -1.3105    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -2.3887   -0.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7621   -3.5623   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -2.6080    0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5735   -3.4109    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -1.3376    1.1295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9153   -1.6812    2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    1.2282    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500   -1.1843    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8092   -0.6502   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    5.2255    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    7.3111    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6479    4.2521   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.9842   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    1.8735    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4018   -1.2387    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -2.1942   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -3.5952   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413   -3.1830    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -3.4818   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   -0.7504    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169   -2.2947    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 50 89  1  0
 51 90  1  6
 52 91  1  0
M  CHG  1  22   1
M  END

  Mrv0541 02241223282D          

 52 57  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
  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
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0301881

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](OCC3O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,22+,23+,24+,25+,26-,27-,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
NAGIWHJSMHJSTH-DYOFAWRSSA-O

> <FORMULA>
C32H39O20

> <MOLECULAR_WEIGHT>
743.6401

> <EXACT_MASS>
743.203468688

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.90514087063815

> <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-(hydroxymethyl)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>
-0.34

> <JCHEM_LOGP>
-3.1739000000000024

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457904452825665

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388322203218643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683269894529266

> <JCHEM_POLAR_SURFACE_AREA>
331.51000000000005

> <JCHEM_REFRACTIVITY>
175.12160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 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-(hydroxymethyl)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

$$$$

HMDB0301881
     RDKit          3D
Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)"
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.1589    1.4826    1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    0.7060    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229   -0.5033    1.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2707   -0.1648    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -1.2688   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7924   -0.8682   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.8172   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.0672   -0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3664   -0.0738   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.3854   -0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6446   -0.5618   -0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -1.4350    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.0279    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.9769    1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5659    3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.1154    3.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -4.5376    3.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -4.9330    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -5.9162    2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -4.3502    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -3.3650    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.8354   -0.3612 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4714   -1.8929   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -1.4378   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.7924   -2.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.3345   -4.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5522   -4.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -0.1300   -6.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -1.2104   -3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -1.4132   -4.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -1.6317   -2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.2987    0.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4877    2.6185    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    3.2800    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    4.7059    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    5.4661    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    6.6931    0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3515    7.3504    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    6.3628   -1.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1463    6.6277   -1.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    4.8818   -1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6398    4.5558   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    0.9532    1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4877    0.4748    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.0591    0.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3564   -1.3105    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -2.3887   -0.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7621   -3.5623   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -2.6080    0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5735   -3.4109    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -1.3376    1.1295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9153   -1.6812    2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    1.2282    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.3905    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    1.2552    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.1843    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.6921    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -1.7977   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -0.4512   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.1382   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    1.0859   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.6684    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -3.5280    4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -4.9544    4.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -6.8816    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193   -4.6548    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.6502   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    0.1775   -4.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.3483   -6.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8247   -1.0966   -5.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -2.1466   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.1507    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    2.8175    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    3.1663    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    5.2255    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    7.3111    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    7.3415    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    6.8687   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    7.2851   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    4.2521   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.9842   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    1.8735    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    0.5502    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.1539    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -1.2387    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -2.1942   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -3.5952   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413   -3.1830    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -3.4818   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   -0.7504    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169   -2.2947    1.8466 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 10 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 45  8  1  0
 23 12  1  0
 31 24  1  0
 41 35  1  0
 21 14  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  1
  5 57  1  1
  7 58  1  0
  7 59  1  0
  8 60  1  1
 10 61  1  6
 13 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  1
 34 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  6
 40 79  1  0
 41 80  1  6
 42 81  1  0
 43 82  1  1
 44 83  1  0
 45 84  1  1
 46 85  1  0
 47 86  1  6
 48 87  1  0
 49 88  1  1
 50 89  1  0
 51 90  1  6
 52 91  1  0
M  CHG  1  22   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      -4.145  -3.787   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.145  -2.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.478  -1.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.478   0.063   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.812   0.833   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.145   0.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.811   0.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.811  -1.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.477  -2.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.144  -1.477   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.190  -2.247   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.477   0.833   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0      -0.144   0.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.190   0.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.524   0.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.857   0.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.857   2.373   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.191   3.143   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.190   2.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.524   3.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.524   4.683   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.144  -4.557   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.144  -6.097   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.190  -6.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.524  -6.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.524  -4.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.190  -3.787   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.857  -3.787   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.190  -8.407   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.477  -6.867   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.477  -8.407   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.857  -6.867   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.145  -8.407   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.478  -9.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.478 -10.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.145 -11.487   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.811 -10.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.811  -9.177   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.477 -11.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.145 -13.027   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.812 -11.487   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.812  -8.407   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.146  -9.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.073  -1.208   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.167  -2.454   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.073  -3.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.537  -3.224   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.537  -1.684   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.783  -0.779   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.783  -4.129   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.597  -5.164   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.627  -2.454   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                                                            
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                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0301881
HETATM    1  O1  UNL     1       7.159   1.483   1.550  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.310   0.706   2.328  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.923  -0.503   1.537  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.271  -0.165   0.360  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.537  -1.269  -0.142  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.792  -0.868  -1.134  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.554  -0.817  -1.435  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.619   0.067  -0.637  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.366  -0.074  -1.187  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.727   0.385  -0.495  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.645  -0.562  -0.212  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.491  -1.435   0.047  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.453  -2.028   1.380  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.330  -2.977   1.754  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.316  -3.566   3.024  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.332  -3.115   3.910  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.227  -4.538   3.377  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.172  -4.933   2.450  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.079  -5.916   2.836  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.176  -4.350   1.212  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.269  -3.365   0.821  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.299  -2.835  -0.361  1.00  0.00           O1+
HETATM   23  C15 UNL     1      -3.471  -1.893  -0.820  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.680  -1.438  -2.183  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.810  -0.792  -2.996  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.104  -0.335  -4.277  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.375  -0.552  -4.765  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.750  -0.130  -6.030  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.314  -1.210  -3.983  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.579  -1.413  -4.508  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.963  -1.632  -2.738  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.409   1.299   0.668  1.00  0.00           C  
HETATM   33  O11 UNL     1      -0.488   2.618   0.291  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.563   3.280   0.901  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.535   4.706   0.458  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.567   5.466   0.998  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.400   6.693   0.343  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.352   7.350   0.982  1.00  0.00           O  
HETATM   39  C26 UNL     1      -2.074   6.363  -1.090  1.00  0.00           C  
HETATM   40  O14 UNL     1      -3.146   6.628  -1.938  1.00  0.00           O  
HETATM   41  C27 UNL     1      -1.770   4.882  -1.022  1.00  0.00           C  
HETATM   42  O15 UNL     1      -0.640   4.556  -1.769  1.00  0.00           O  
HETATM   43  C28 UNL     1       0.779   0.953   1.474  1.00  0.00           C  
HETATM   44  O16 UNL     1       0.488   0.475   2.757  1.00  0.00           O  
HETATM   45  C29 UNL     1       1.682  -0.059   0.826  1.00  0.00           C  
HETATM   46  O17 UNL     1       1.356  -1.311   1.334  1.00  0.00           O  
HETATM   47  C30 UNL     1       5.529  -2.389  -0.502  1.00  0.00           C  
HETATM   48  O18 UNL     1       4.762  -3.562  -0.549  1.00  0.00           O  
HETATM   49  C31 UNL     1       6.572  -2.608   0.540  1.00  0.00           C  
HETATM   50  O19 UNL     1       7.574  -3.411   0.007  1.00  0.00           O  
HETATM   51  C32 UNL     1       7.128  -1.338   1.130  1.00  0.00           C  
HETATM   52  O20 UNL     1       7.915  -1.681   2.220  1.00  0.00           O  
HETATM   53  H1  UNL     1       8.107   1.228   1.776  1.00  0.00           H  
HETATM   54  H2  UNL     1       6.731   0.390   3.294  1.00  0.00           H  
HETATM   55  H3  UNL     1       5.370   1.255   2.560  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.250  -1.184   2.093  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.995  -1.692   0.725  1.00  0.00           H  
HETATM   58  H6  UNL     1       1.982  -1.798  -1.508  1.00  0.00           H  
HETATM   59  H7  UNL     1       2.445  -0.451  -2.531  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.918   1.138  -0.878  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.225   1.086  -1.275  1.00  0.00           H  
HETATM   62  H10 UNL     1      -1.693  -1.668   2.045  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.301  -3.528   4.839  1.00  0.00           H  
HETATM   64  H12 UNL     1      -4.166  -4.954   4.374  1.00  0.00           H  
HETATM   65  H13 UNL     1      -5.799  -6.882   2.652  1.00  0.00           H  
HETATM   66  H14 UNL     1      -5.919  -4.655   0.479  1.00  0.00           H  
HETATM   67  H15 UNL     1      -1.809  -0.650  -2.678  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.342   0.178  -4.865  1.00  0.00           H  
HETATM   69  H17 UNL     1      -4.086   0.348  -6.609  1.00  0.00           H  
HETATM   70  H18 UNL     1      -6.825  -1.097  -5.434  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.692  -2.147  -2.113  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.301   1.151   1.373  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.487   2.818   0.453  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.565   3.166   1.999  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.584   5.226   0.748  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.344   7.311   0.408  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.510   7.342   0.465  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.165   6.869  -1.452  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.747   7.285  -1.516  1.00  0.00           H  
HETATM   80  H28 UNL     1      -2.648   4.252  -1.313  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.624   4.984  -2.642  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.415   1.874   1.661  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.507   0.550   2.876  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.752   0.154   1.142  1.00  0.00           H  
HETATM   85  H33 UNL     1       1.402  -1.239   2.317  1.00  0.00           H  
HETATM   86  H34 UNL     1       6.034  -2.194  -1.467  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.190  -3.595  -1.375  1.00  0.00           H  
HETATM   88  H36 UNL     1       6.141  -3.183   1.409  1.00  0.00           H  
HETATM   89  H37 UNL     1       7.499  -3.482  -0.983  1.00  0.00           H  
HETATM   90  H38 UNL     1       7.677  -0.750   0.363  1.00  0.00           H  
HETATM   91  H39 UNL     1       8.617  -2.295   1.847  1.00  0.00           H  
CONECT    1    2   53
CONECT    2    3   54   55
CONECT    3    4   51   56
CONECT    4    5
CONECT    5    6   47   57
CONECT    6    7
CONECT    7    8   58   59
CONECT    8    9   45   60
CONECT    9   10
CONECT   10   11   32   61
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14   62
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   63
CONECT   17   18   18   64
CONECT   18   19   20
CONECT   19   65
CONECT   20   21   21   66
CONECT   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   67
CONECT   26   27   27   68
CONECT   27   28   29
CONECT   28   69
CONECT   29   30   31   31
CONECT   30   70
CONECT   31   71
CONECT   32   33   43   72
CONECT   33   34
CONECT   34   35   73   74
CONECT   35   36   41   75
CONECT   36   37
CONECT   37   38   39   76
CONECT   38   77
CONECT   39   40   41   78
CONECT   40   79
CONECT   41   42   80
CONECT   42   81
CONECT   43   44   45   82
CONECT   44   83
CONECT   45   46   84
CONECT   46   85
CONECT   47   48   49   86
CONECT   48   87
CONECT   49   50   51   88
CONECT   50   89
CONECT   51   52   90
CONECT   52   91
END

HMDB0301881
     RDKit          3D
Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)"
 91 96  0  0  0  0  0  0  0  0999 V2000
    7.1589    1.4826    1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9229   -0.5033    1.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2707   -0.1648    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -1.2688   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7924   -0.8682   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.8172   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.0672   -0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3664   -0.0738   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5069    0.5502    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.1539    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52 91  1  0
M  CHG  1  22   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉O₂₀

Average Molecular Weight

743.6401

Monoisotopic Molecular Weight

743.203468688

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](OCC3O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,22+,23+,24+,25+,26-,27-,29-,30-,31-,32-/m1/s1

InChI Key

NAGIWHJSMHJSTH-DYOFAWRSSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Hemiacetal
Ether
Dialkyl ether
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.34	ALOGPS
logP	-3.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.12 m³·mol⁻¹	ChemAxon
Polarizability	70.91 Å³	ChemAxon
Number of Rings	6	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]+	251.004	32859911
AllCCS	[M+H-H2O]+	250.593	32859911
AllCCS	[M+Na]+	251.428	32859911
AllCCS	[M+NH4]+	251.34	32859911
AllCCS	[M-H]-	246.761	32859911
AllCCS	[M+Na-2H]-	250.236	32859911
AllCCS	[M+HCOO]-	254.156	32859911
DeepCCS	[M+H]+	250.699	30932474
DeepCCS	[M-H]-	248.825	30932474
DeepCCS	[M-2H]-	282.734	30932474
DeepCCS	[M+Na]+	256.561	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" 10V, Positive-QTOF	splash10-0006-0300100900-07839ba77f3053cf259c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" 20V, Positive-QTOF	splash10-0006-1510100900-d708955db8fbb0f34303	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" 40V, Positive-QTOF	splash10-0007-9712001200-2110dc82a8a4b345b533	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" 10V, Negative-QTOF	splash10-0006-3610200900-11c3f03e633da7e5bf44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" 20V, Negative-QTOF	splash10-03fu-3900100200-e32ae4db224b4ee7646c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" 40V, Negative-QTOF	splash10-0h4p-8910000000-f99ad10bd57e5690273d	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

FDB001566

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

157009768

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 Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" (HMDB0301881)

MOL for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D MOL for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D SDF for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D-SDF for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

PDB for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D PDB for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

SMILES for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

INCHI for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

Structure for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D Structure for HMDB0301881 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra