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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:48:59 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041160

Secondary Accession Numbers

HMDB41160

Metabolite Identification

Common Name

Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]

Description

Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] has been detected, but not quantified in, root vegetables. This could make cyanidin 3-O-[b-D-xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside].

Structure

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


  Mrv0541 02241207472D          

 61 67  0  0  0  0            999 V2000
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.0312    0.0000 O   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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 59  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 55 56  2  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  CHG  1  11   1
M  END

HMDB0041160
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyr...
104110  0  0  0  0  0  0  0  0999 V2000
    9.2287   -1.1791   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897   -0.4429   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   -0.7298   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.8724   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758   -2.1148   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -2.3012   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -2.0182   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.8319   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.1269   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.4711   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.5240    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    0.2881    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.2367    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    2.1441    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    2.2463   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    3.1672   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    3.3431   -3.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.5757   -3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    4.3042   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    5.0971   -2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211    6.0243   -3.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    4.9064   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    3.9610   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    3.8322    0.4192 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9848    2.9612    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    2.9419    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    3.8357    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    3.8918    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    3.0563    5.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    3.1018    6.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    2.1719    4.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.3280    5.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    2.1308    3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.0690    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.0336   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -2.7060    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.0514    0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -4.4640    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -4.6920    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631   -4.9666    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -3.4944   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.6187   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -2.7609   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -3.4203   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.5262    1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -2.6572    2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.7951    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.8009   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.5825   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.7825   -2.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.6485   -3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -2.3935   -4.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.0265   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -0.6606   -3.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    0.7168    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.0202    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    2.1250    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    2.9738    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878    4.1007    2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    2.6626    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    1.5450    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -1.8178   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -2.7488   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -3.0341   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -2.7840   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.0027   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.2721    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.5475   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    0.2122   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.6095   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.8648   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    4.4023   -4.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354    6.9826   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    5.5156   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    4.4996    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    4.6030    4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.4845    7.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.6418    5.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.4200    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.0049    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -2.2605    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -5.3868    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -3.6263    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -5.5683   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -5.4544    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988   -3.8789   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917   -2.1585   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041   -1.7278   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -3.9773   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.6718    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59102  1  0
 60103  1  0
 61104  1  0
M  CHG  1  24   1
M  END


  Mrv0541 02241207472D          

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 59 60  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0041160

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1

> <INCHI_KEY>
NKWMVPVTAGESHZ-UHFFFAOYSA-O

> <FORMULA>
C39H43O22

> <MOLECULAR_WEIGHT>
863.7455

> <EXACT_MASS>
863.22459806

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
83.69817783403089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-0.6988000000000018

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.423397234718414

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.384964007594627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893

> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006

> <JCHEM_REFRACTIVITY>
206.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041160
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyr...
104110  0  0  0  0  0  0  0  0999 V2000
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   -6.4574   -2.6187   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -2.7609   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -3.4203   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.5262    1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -2.6572    2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.7951    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.8009   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5578   -2.7825   -2.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.6485   -3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -2.3935   -4.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.0265   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -0.6606   -3.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    0.7168    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.0202    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    2.1250    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    2.9738    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878    4.1007    2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    2.6626    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    1.5450    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -1.8178   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -2.7488   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -3.0341   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -2.7840   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.0027   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.2721    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.5475   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    0.2122   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.6095   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.8648   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    4.4023   -4.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354    6.9826   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    5.5156   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    4.4996    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    4.6030    4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.4845    7.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.6418    5.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.4200    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.0049    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -2.2605    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -5.3868    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -3.6263    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -5.5683   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -5.4544    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988   -3.8789   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917   -2.1585   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041   -1.7278   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -3.9773   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.6718    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -2.3957    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.0786    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -3.6741    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -3.5554   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.9242   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.8110   -3.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -2.2484   -4.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -0.1491   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    0.3196   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    0.3402    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267    2.3405    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546    4.9519    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    3.3060    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    1.2844    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 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
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 12 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  7 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 53  5  1  0
 61 55  1  0
 47 10  1  0
 25 14  1  0
 33 26  1  0
 43 36  1  0
 23 16  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  7 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 12 69  1  0
 15 70  1  0
 18 71  1  0
 19 72  1  0
 21 73  1  0
 22 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
 51 96  1  0
 52 97  1  0
 53 98  1  0
 54 99  1  0
 56100  1  0
 57101  1  0
 59102  1  0
 60103  1  0
 61104  1  0
M  CHG  1  24   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      -3.334  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.669  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.669  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.668  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667  -4.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.668  -5.005   0.000  0.00  0.00           O+1
HETATM   12  O   UNK     0      -6.001  -5.005   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.999  -1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.999  -0.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.667   0.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.667   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.668   2.695   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.668   4.235   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.002   5.005   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.334   4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.669   5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.001   4.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.336   5.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.670   4.235   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.003   5.005   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.336  -1.925   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.336  -0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.668   0.385   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.003  -0.385   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.334  -8.855   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.999  -6.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.999  -5.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.334  -4.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.666  -5.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.666  -6.545   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.001  -7.315   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.668   7.315   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.002   6.545   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.334   7.315   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.669   6.545   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.001   7.315   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.334   8.855   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.999   4.235   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.999   2.695   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.334   1.925   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.666  -0.385   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.001   0.385   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.001   1.925   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.336   2.695   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.668   1.925   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.003   2.695   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.666   2.695   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.336   0.385   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.670  -0.385   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.003   0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.003   1.925   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.670   2.695   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.336   1.925   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.670  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   33                                                  
CONECT   11    6   10                                                       
CONECT   12    4                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   59                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   49                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   10   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   31   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   19   38   40                                                  
CONECT   40   39   41   43                                                  
CONECT   41   21   40   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   45                                                            
CONECT   45   16   44   46                                                  
CONECT   46   45   47   54                                                  
CONECT   47   14   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   27   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   28   51   53                                                  
CONECT   53   52                                                            
CONECT   54   46                                                            
CONECT   55   56   60                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   24   58   60                                                  
CONECT   60   55   59                                                       
CONECT   61   56                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

COMPND    HMDB0041160
HETATM    1  O1  UNL     1       9.229  -1.179  -0.880  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.290  -0.443  -0.486  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.969  -0.730  -0.805  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.751  -1.872  -1.587  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.276  -2.115  -1.898  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.532  -2.301  -0.770  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.171  -2.018  -1.052  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.769  -0.832  -0.791  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.017  -0.127  -0.046  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.547  -0.471  -0.045  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.161   0.524   0.689  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.519   0.288   0.364  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.378   1.237   0.871  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.192   2.144   0.283  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.223   2.246  -1.107  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.050   3.167  -1.699  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.150   3.343  -3.061  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.399   2.576  -3.911  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.016   4.304  -3.602  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.789   5.097  -2.780  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.621   6.024  -3.385  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.674   4.906  -1.444  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.824   3.961  -0.861  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.764   3.832   0.419  1.00  0.00           O1+
HETATM   25  C16 UNL     1      -3.985   2.961   1.050  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.035   2.942   2.522  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.900   3.836   3.146  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.020   3.892   4.524  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.279   3.056   5.325  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.389   3.102   6.725  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.424   2.172   4.732  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.675   1.328   5.514  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.318   2.131   3.335  1.00  0.00           C  
HETATM   34  C23 UNL     1      -1.938  -1.069   0.921  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.121  -2.034  -0.034  1.00  0.00           O  
HETATM   36  C24 UNL     1      -3.318  -2.706   0.174  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.055  -4.051   0.530  1.00  0.00           O  
HETATM   38  C25 UNL     1      -4.205  -4.464   1.227  1.00  0.00           C  
HETATM   39  C26 UNL     1      -5.288  -4.692   0.199  1.00  0.00           C  
HETATM   40  O14 UNL     1      -6.463  -4.967   0.898  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.474  -3.494  -0.670  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.457  -2.619  -0.169  1.00  0.00           O  
HETATM   43  C28 UNL     1      -4.216  -2.761  -1.023  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.548  -3.420  -2.046  1.00  0.00           O  
HETATM   45  C29 UNL     1      -0.730  -1.526   1.758  1.00  0.00           C  
HETATM   46  O17 UNL     1      -1.011  -2.657   2.491  1.00  0.00           O  
HETATM   47  C30 UNL     1       0.377  -1.795   0.715  1.00  0.00           C  
HETATM   48  O18 UNL     1      -0.036  -2.801  -0.119  1.00  0.00           O  
HETATM   49  C31 UNL     1       2.908  -2.582  -2.439  1.00  0.00           C  
HETATM   50  O19 UNL     1       1.558  -2.782  -2.704  1.00  0.00           O  
HETATM   51  C32 UNL     1       3.524  -1.648  -3.495  1.00  0.00           C  
HETATM   52  O20 UNL     1       3.920  -2.393  -4.575  1.00  0.00           O  
HETATM   53  C33 UNL     1       4.734  -1.026  -2.784  1.00  0.00           C  
HETATM   54  O21 UNL     1       5.684  -0.661  -3.744  1.00  0.00           O  
HETATM   55  C34 UNL     1       8.600   0.717   0.310  1.00  0.00           C  
HETATM   56  C35 UNL     1       9.916   1.020   0.641  1.00  0.00           C  
HETATM   57  C36 UNL     1      10.187   2.125   1.389  1.00  0.00           C  
HETATM   58  C37 UNL     1       9.197   2.974   1.842  1.00  0.00           C  
HETATM   59  O22 UNL     1       9.488   4.101   2.606  1.00  0.00           O  
HETATM   60  C38 UNL     1       7.889   2.663   1.507  1.00  0.00           C  
HETATM   61  C39 UNL     1       7.586   1.545   0.748  1.00  0.00           C  
HETATM   62  H1  UNL     1       7.292  -1.818  -2.559  1.00  0.00           H  
HETATM   63  H2  UNL     1       7.149  -2.749  -1.044  1.00  0.00           H  
HETATM   64  H3  UNL     1       5.312  -3.034  -2.565  1.00  0.00           H  
HETATM   65  H4  UNL     1       2.664  -2.784  -0.369  1.00  0.00           H  
HETATM   66  H5  UNL     1       2.114   1.003  -0.120  1.00  0.00           H  
HETATM   67  H6  UNL     1       2.316  -0.272   1.063  1.00  0.00           H  
HETATM   68  H7  UNL     1       0.076  -0.548  -1.018  1.00  0.00           H  
HETATM   69  H8  UNL     1      -1.620   0.212  -0.743  1.00  0.00           H  
HETATM   70  H9  UNL     1      -2.603   1.609  -1.728  1.00  0.00           H  
HETATM   71  H10 UNL     1      -2.750   1.865  -3.670  1.00  0.00           H  
HETATM   72  H11 UNL     1      -5.057   4.402  -4.671  1.00  0.00           H  
HETATM   73  H12 UNL     1      -6.335   6.983  -3.602  1.00  0.00           H  
HETATM   74  H13 UNL     1      -6.270   5.516  -0.774  1.00  0.00           H  
HETATM   75  H14 UNL     1      -5.491   4.500   2.529  1.00  0.00           H  
HETATM   76  H15 UNL     1      -5.704   4.603   4.953  1.00  0.00           H  
HETATM   77  H16 UNL     1      -3.841   2.484   7.306  1.00  0.00           H  
HETATM   78  H17 UNL     1      -2.019   0.642   5.181  1.00  0.00           H  
HETATM   79  H18 UNL     1      -2.636   1.420   2.931  1.00  0.00           H  
HETATM   80  H19 UNL     1      -2.762  -1.005   1.652  1.00  0.00           H  
HETATM   81  H20 UNL     1      -3.834  -2.261   1.065  1.00  0.00           H  
HETATM   82  H21 UNL     1      -3.980  -5.387   1.784  1.00  0.00           H  
HETATM   83  H22 UNL     1      -4.524  -3.626   1.886  1.00  0.00           H  
HETATM   84  H23 UNL     1      -5.012  -5.568  -0.441  1.00  0.00           H  
HETATM   85  H24 UNL     1      -6.203  -5.454   1.729  1.00  0.00           H  
HETATM   86  H25 UNL     1      -5.899  -3.879  -1.645  1.00  0.00           H  
HETATM   87  H26 UNL     1      -6.892  -2.159  -0.936  1.00  0.00           H  
HETATM   88  H27 UNL     1      -4.504  -1.728  -1.325  1.00  0.00           H  
HETATM   89  H28 UNL     1      -2.833  -3.977  -1.654  1.00  0.00           H  
HETATM   90  H29 UNL     1      -0.359  -0.672   2.356  1.00  0.00           H  
HETATM   91  H30 UNL     1      -1.112  -2.396   3.457  1.00  0.00           H  
HETATM   92  H31 UNL     1       1.253  -2.079   1.292  1.00  0.00           H  
HETATM   93  H32 UNL     1       0.091  -3.674   0.327  1.00  0.00           H  
HETATM   94  H33 UNL     1       3.401  -3.555  -2.596  1.00  0.00           H  
HETATM   95  H34 UNL     1       1.196  -1.924  -3.023  1.00  0.00           H  
HETATM   96  H35 UNL     1       2.858  -0.811  -3.725  1.00  0.00           H  
HETATM   97  H36 UNL     1       4.832  -2.248  -4.895  1.00  0.00           H  
HETATM   98  H37 UNL     1       4.463  -0.149  -2.177  1.00  0.00           H  
HETATM   99  H38 UNL     1       5.546   0.320  -3.943  1.00  0.00           H  
HETATM  100  H39 UNL     1      10.670   0.340   0.274  1.00  0.00           H  
HETATM  101  H40 UNL     1      11.227   2.340   1.634  1.00  0.00           H  
HETATM  102  H41 UNL     1       9.655   4.952   2.045  1.00  0.00           H  
HETATM  103  H42 UNL     1       7.094   3.306   1.846  1.00  0.00           H  
HETATM  104  H43 UNL     1       6.564   1.284   0.475  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4
CONECT    4    5   62   63
CONECT    5    6   53   64
CONECT    6    7
CONECT    7    8   49   65
CONECT    8    9
CONECT    9   10   66   67
CONECT   10   11   47   68
CONECT   11   12
CONECT   12   13   34   69
CONECT   13   14
CONECT   14   15   15   25
CONECT   15   16   70
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   71
CONECT   19   20   20   72
CONECT   20   21   22
CONECT   21   73
CONECT   22   23   23   74
CONECT   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   75
CONECT   28   29   29   76
CONECT   29   30   31
CONECT   30   77
CONECT   31   32   33   33
CONECT   32   78
CONECT   33   79
CONECT   34   35   45   80
CONECT   35   36
CONECT   36   37   43   81
CONECT   37   38
CONECT   38   39   82   83
CONECT   39   40   41   84
CONECT   40   85
CONECT   41   42   43   86
CONECT   42   87
CONECT   43   44   88
CONECT   44   89
CONECT   45   46   47   90
CONECT   46   91
CONECT   47   48   92
CONECT   48   93
CONECT   49   50   51   94
CONECT   50   95
CONECT   51   52   53   96
CONECT   52   97
CONECT   53   54   98
CONECT   54   99
CONECT   55   56   56   61
CONECT   56   57  100
CONECT   57   58   58  101
CONECT   58   59   60
CONECT   59  102
CONECT   60   61   61  103
CONECT   61  104
END

HMDB0041160
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyr...
104110  0  0  0  0  0  0  0  0999 V2000
    9.2287   -1.1791   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897   -0.4429   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   -0.7298   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.8724   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758   -2.1148   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -2.3012   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -2.0182   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.8319   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.1269   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.4711   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.5240    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    0.2881    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.2367    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    2.1441    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    2.2463   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    3.1672   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    3.3431   -3.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.5757   -3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    4.3042   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    5.0971   -2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211    6.0243   -3.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    4.9064   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    3.9610   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    3.8322    0.4192 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9848    2.9612    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    2.9419    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    3.8357    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    3.8918    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    3.0563    5.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    3.1018    6.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    2.1719    4.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.3280    5.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    2.1308    3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.0690    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.0336   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -2.7060    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.0514    0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -4.4640    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -4.6920    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631   -4.9666    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -3.4944   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.6187   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -2.7609   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -3.4203   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.5262    1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -2.6572    2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.7951    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.8009   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.5825   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.7825   -2.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.6485   -3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -2.3935   -4.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.0265   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -0.6606   -3.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    0.7168    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.0202    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    2.1250    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    2.9738    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878    4.1007    2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    2.6626    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    1.5450    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -1.8178   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -2.7488   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -3.0341   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -2.7840   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.0027   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.2721    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.5475   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    0.2122   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.6095   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.8648   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    4.4023   -4.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354    6.9826   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    5.5156   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    4.4996    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    4.6030    4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.4845    7.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.6418    5.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.4200    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.0049    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -2.2605    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -5.3868    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -3.6263    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -5.5683   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -5.4544    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988   -3.8789   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917   -2.1585   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041   -1.7278   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -3.9773   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.6718    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -2.3957    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.0786    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -3.6741    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -3.5554   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.9242   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.8110   -3.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -2.2484   -4.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -0.1491   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    0.3196   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    0.3402    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267    2.3405    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546    4.9519    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    3.3060    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    1.2844    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 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
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 12 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  7 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 53  5  1  0
 61 55  1  0
 47 10  1  0
 25 14  1  0
 33 26  1  0
 43 36  1  0
 23 16  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  7 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 12 69  1  0
 15 70  1  0
 18 71  1  0
 19 72  1  0
 21 73  1  0
 22 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
 51 96  1  0
 52 97  1  0
 53 98  1  0
 54 99  1  0
 56100  1  0
 57101  1  0
 59102  1  0
 60103  1  0
 61104  1  0
M  CHG  1  24   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	HMDB

Chemical Formula

C₃₉H₄₃O₂₂

Average Molecular Weight

863.7455

Monoisotopic Molecular Weight

863.22459806

IUPAC Name

3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

142506-20-5

SMILES

OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1

InChI Key

NKWMVPVTAGESHZ-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Benzoic acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboximidic acid
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041160)
Cytoplasm (HMDB: HMDB0041160)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041160)

Source

Exogenous

Food

Food (HMDB: HMDB0041160)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041160)

Not Available

Nutrient (HMDB: HMDB0041160)

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	1.13 g/L	ALOGPS
logP	1.34	ALOGPS
logP	-0.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	206.92 m³·mol⁻¹	ChemAxon
Polarizability	83.7 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]+	263.192	30932474
DeepCCS	[M-H]-	261.367	30932474
DeepCCS	[M-2H]-	295.107	30932474
DeepCCS	[M+Na]+	268.884	30932474
AllCCS	[M+H]+	266.7	32859911
AllCCS	[M+H-H2O]+	266.9	32859911
AllCCS	[M+NH4]+	266.5	32859911
AllCCS	[M+Na]+	266.4	32859911
AllCCS	[M-H]-	258.4	32859911
AllCCS	[M+Na-2H]-	263.1	32859911
AllCCS	[M+HCOO]-	268.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	7450.1	Standard polar	33892256
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	6538.5	Standard non polar	33892256
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	8070.3	Semi standard non polar	33892256

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-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-000i-0190000310-f88a6e334d4ed5cb9d99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-000i-0190100000-8f97b7b8296aa09bb05e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-0079-0590100000-fff02e0e74f4c5e44882	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-001r-0140130940-55954064576f857e65d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-03ei-0960860350-b5aa0080d267f80978e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-00y0-1960230010-edfb32ed4e7652b4600d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB021049

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

74976921

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (HMDB0041160)

MOL for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D MOL for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D SDF for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D-SDF for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

PDB for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D PDB for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

SMILES for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

INCHI for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Structure for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D Structure for HMDB0041160 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra