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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:49:04 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041161

Secondary Accession Numbers

HMDB41161

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 02241209552D          

 63 69  0  0  0  0            999 V2000
   -1.7860   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -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
    1.0712   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    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
    3.9299   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    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
    1.0712   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -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
    2.5012   -2.6813    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
   -0.3575    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    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
   -1.7860    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    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
    2.5012   -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
    3.9299    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    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
    2.5012    1.4438    0.0000 O   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
   -4.6435    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    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
   -3.9299    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.2688    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 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  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 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 63  1  0  0  0  0
 61 62  2  0  0  0  0
M  CHG  1  11   1
M  END

HMDB0041161
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyr...
108114  0  0  0  0  0  0  0  0999 V2000
    6.1637   -2.6116   -1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -1.7723   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239   -1.7356   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.5783   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -2.6049    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   -3.5404   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313   -3.6187   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792   -2.7367    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924   -2.7668    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130   -1.7947    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5919   -1.7332    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -0.8828   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.8727   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.2428   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    0.2464   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.4527   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.5240   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.3856   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    2.1239    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.8693    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.7623    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.4611    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.5308    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -1.5168   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -2.5959   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -2.6216   -3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -1.5668   -3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -3.7332   -3.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -4.8258   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852   -5.9390   -3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -4.7894   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -3.6775   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.6503    0.4128 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.8559   -2.6424    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -2.8005    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -3.9713    3.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -4.2025    4.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -3.2913    5.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -3.5196    6.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -2.1357    4.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -1.1942    5.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.9143    3.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.9249    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    2.6627   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    2.7156   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    4.0222    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    4.8173   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    4.6407   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    4.9447   -3.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    3.2004   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    3.0686   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    2.2967   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    2.3872   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    2.7003    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.8124    3.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    3.2453    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    4.3628    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.8068   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    3.0127   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.1286   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    3.5111   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    1.5068   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    2.4178    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -0.9925    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -3.2972   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6806   -4.2464   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0003   -4.3549   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7300   -3.4654    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2587   -1.1015    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143   -0.9918    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.6762   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -1.8336   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.0164    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.2160   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    3.4599   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.2887   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.0487    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.7809   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.6722   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.6929   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -3.7761   -4.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -6.6944   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -5.6352   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -4.7012    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -5.1150    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -2.8636    7.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -0.3312    5.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.9976    3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.5087    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60105  1  0
 61106  1  0
 62107  1  0
 63108  1  0
M  CHG  1  33   1
M  END


  Mrv0541 02241209552D          

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 61 62  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0041161

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\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/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1

> <INCHI_KEY>
AVYXHYMPVRRQIG-UHFFFAOYSA-O

> <FORMULA>
C41H45O22

> <MOLECULAR_WEIGHT>
889.7828

> <EXACT_MASS>
889.240248124

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
87.28255349352493

> <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-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}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>
1.86

> <JCHEM_LOGP>
0.2397999999999978

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.453428057539296

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387902519096906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893

> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006

> <JCHEM_REFRACTIVITY>
216.67020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}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

$$$$

HMDB0041161
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyr...
108114  0  0  0  0  0  0  0  0999 V2000
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    8.7564   -2.5783   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -2.6049    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   -3.5404   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3766   -3.6503    0.4128 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.8559   -2.6424    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -2.8005    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -3.9713    3.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -4.2025    4.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -3.2913    5.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -3.5196    6.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -2.1357    4.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -1.1942    5.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.9143    3.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.9249    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    2.6627   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    2.7156   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    4.0222    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    4.8173   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    4.6407   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    4.9447   -3.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    3.2004   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    3.0686   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    2.2967   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    2.3872   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    2.7003    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.8124    3.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    3.2453    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    4.3628    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.8068   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    3.0127   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.1286   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    3.5111   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    1.5068   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    2.4178    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -0.9925    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -3.2972   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6806   -4.2464   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0003   -4.3549   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7300   -3.4654    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2587   -1.1015    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143   -0.9918    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.6762   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -1.8336   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.0164    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.2160   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    3.4599   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.2887   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.0487    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.7809   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.6722   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.6929   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -3.7761   -4.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -6.6944   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -5.6352   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -4.7012    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -5.1150    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -2.8636    7.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -0.3312    5.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.9976    3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.5087    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    2.1104    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    4.5521   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    5.8846   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    5.2942   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472    4.5983   -3.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    2.8733   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    2.9365   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    1.2596   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    2.2846   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    3.5243    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    1.7219    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    3.6114    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    5.1578    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.0128   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    3.5834   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.7977   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    3.8541   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    1.2110   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.8879    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 21 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 16 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 11  5  1  0
 62 14  1  0
 56 19  1  0
 34 23  1  0
 42 35  1  0
 52 45  1  0
 32 25  1  0
  3 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 21 78  1  0
 24 79  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  1  0
 36 84  1  0
 37 85  1  0
 39 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 45 90  1  0
 47 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
 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 59104  1  0
 60105  1  0
 61106  1  0
 62107  1  0
 63108  1  0
M  CHG  1  33   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      -1.999  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.999  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -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      -0.667  -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       2.000  -1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.000  -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      -0.667   2.695   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.667   4.235   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.999   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  O   UNK     0       7.336  -1.925   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.336  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.670   0.385   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.003  -0.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.334  -8.855   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.000  -6.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.000  -5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.334  -4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.669  -5.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.669  -6.545   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.001  -7.315   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.667   7.315   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.999   6.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.334   7.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.669   6.545   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.001   7.315   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.334   8.855   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.000   4.235   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.000   2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.334   1.925   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.669  -0.385   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.001   0.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.001   1.925   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.336   2.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.670   1.925   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.003   2.695   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.669   2.695   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.003   5.005   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.668   4.235   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.668   2.695   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.336   1.925   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.336   0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.001  -0.385   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.001  -1.925   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.336  -2.695   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.670  -1.925   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.668  -0.385   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.336  -4.235   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   31                                                  
CONECT   11    6   10                                                       
CONECT   12    4                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   54                                                       
CONECT   24   25                                                            
CONECT   25   24   26   47                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   10   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   19   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   21   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   43                                                            
CONECT   43   16   42   44                                                  
CONECT   44   43   45   52                                                  
CONECT   45   14   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   25   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   26   49   51                                                  
CONECT   51   50                                                            
CONECT   52   44                                                            
CONECT   53   54                                                            
CONECT   54   23   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   57   61                                                       
CONECT   63   60                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0041161
HETATM    1  O1  UNL     1       6.164  -2.612  -1.502  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.457  -1.772  -0.638  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.824  -1.736  -0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.756  -2.578  -0.466  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.121  -2.605   0.039  1.00  0.00           C  
HETATM    6  C5  UNL     1      11.007  -3.540  -0.447  1.00  0.00           C  
HETATM    7  C6  UNL     1      12.331  -3.619  -0.007  1.00  0.00           C  
HETATM    8  C7  UNL     1      12.779  -2.737   0.945  1.00  0.00           C  
HETATM    9  O2  UNL     1      14.092  -2.767   1.422  1.00  0.00           O  
HETATM   10  C8  UNL     1      11.913  -1.795   1.443  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.592  -1.733   0.990  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.494  -0.883  -0.217  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.169  -0.873  -0.726  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.363   0.243  -0.048  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.100   0.246  -0.566  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.717   1.453  -1.116  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.418   1.524  -1.460  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.420   2.386  -0.857  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.602   2.124   0.619  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.148   0.869   0.868  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.496   0.762   0.525  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.953  -0.461   1.005  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.487  -1.531   0.391  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.671  -1.517  -0.983  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.218  -2.596  -1.650  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.416  -2.622  -3.004  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.084  -1.567  -3.812  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.970  -3.733  -3.619  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.326  -4.826  -2.858  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.885  -5.939  -3.506  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.122  -4.789  -1.502  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.565  -3.677  -0.868  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.377  -3.650   0.413  1.00  0.00           O1+
HETATM   34  C24 UNL     1      -3.856  -2.642   1.104  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.723  -2.800   2.554  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.217  -3.971   3.140  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.119  -4.202   4.495  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.529  -3.291   5.338  1.00  0.00           C  
HETATM   39  O11 UNL     1      -3.427  -3.520   6.712  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.038  -2.136   4.783  1.00  0.00           C  
HETATM   41  O12 UNL     1      -2.436  -1.194   5.608  1.00  0.00           O  
HETATM   42  C30 UNL     1      -3.144  -1.914   3.405  1.00  0.00           C  
HETATM   43  C31 UNL     1      -3.330   1.925   1.034  1.00  0.00           C  
HETATM   44  O13 UNL     1      -3.799   2.663  -0.014  1.00  0.00           O  
HETATM   45  C32 UNL     1      -5.188   2.716  -0.127  1.00  0.00           C  
HETATM   46  O14 UNL     1      -5.560   4.022   0.139  1.00  0.00           O  
HETATM   47  C33 UNL     1      -5.219   4.817  -0.952  1.00  0.00           C  
HETATM   48  C34 UNL     1      -6.338   4.641  -2.004  1.00  0.00           C  
HETATM   49  O15 UNL     1      -5.899   4.945  -3.265  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.824   3.200  -1.892  1.00  0.00           C  
HETATM   51  O16 UNL     1      -7.904   3.069  -1.042  1.00  0.00           O  
HETATM   52  C36 UNL     1      -5.684   2.297  -1.463  1.00  0.00           C  
HETATM   53  O17 UNL     1      -4.633   2.387  -2.378  1.00  0.00           O  
HETATM   54  C37 UNL     1      -2.505   2.700   2.013  1.00  0.00           C  
HETATM   55  O18 UNL     1      -2.080   1.812   3.015  1.00  0.00           O  
HETATM   56  C38 UNL     1      -1.251   3.245   1.363  1.00  0.00           C  
HETATM   57  O19 UNL     1      -1.487   4.363   0.578  1.00  0.00           O  
HETATM   58  C39 UNL     1       2.694   1.807  -2.207  1.00  0.00           C  
HETATM   59  O20 UNL     1       2.260   3.013  -2.793  1.00  0.00           O  
HETATM   60  C40 UNL     1       4.030   2.129  -1.560  1.00  0.00           C  
HETATM   61  O21 UNL     1       4.202   3.511  -1.388  1.00  0.00           O  
HETATM   62  C41 UNL     1       4.146   1.507  -0.186  1.00  0.00           C  
HETATM   63  O22 UNL     1       3.926   2.418   0.846  1.00  0.00           O  
HETATM   64  H1  UNL     1       8.045  -0.993   0.675  1.00  0.00           H  
HETATM   65  H2  UNL     1       8.464  -3.297  -1.222  1.00  0.00           H  
HETATM   66  H3  UNL     1      10.681  -4.246  -1.197  1.00  0.00           H  
HETATM   67  H4  UNL     1      13.000  -4.355  -0.399  1.00  0.00           H  
HETATM   68  H5  UNL     1      14.730  -3.465   1.050  1.00  0.00           H  
HETATM   69  H6  UNL     1      12.259  -1.102   2.190  1.00  0.00           H  
HETATM   70  H7  UNL     1       9.914  -0.992   1.384  1.00  0.00           H  
HETATM   71  H8  UNL     1       4.123  -0.676  -1.813  1.00  0.00           H  
HETATM   72  H9  UNL     1       3.655  -1.834  -0.537  1.00  0.00           H  
HETATM   73  H10 UNL     1       3.276   0.016   1.049  1.00  0.00           H  
HETATM   74  H11 UNL     1       1.909   2.216  -0.306  1.00  0.00           H  
HETATM   75  H12 UNL     1      -0.174   3.460  -0.959  1.00  0.00           H  
HETATM   76  H13 UNL     1      -1.432   2.289  -1.333  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.446   2.049   1.044  1.00  0.00           H  
HETATM   78  H15 UNL     1      -2.536   0.781  -0.576  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.400  -0.672  -1.587  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.679  -0.693  -3.545  1.00  0.00           H  
HETATM   81  H18 UNL     1      -5.138  -3.776  -4.699  1.00  0.00           H  
HETATM   82  H19 UNL     1      -5.277  -6.694  -3.859  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.395  -5.635  -0.897  1.00  0.00           H  
HETATM   84  H21 UNL     1      -4.688  -4.701   2.475  1.00  0.00           H  
HETATM   85  H22 UNL     1      -4.506  -5.115   4.954  1.00  0.00           H  
HETATM   86  H23 UNL     1      -2.998  -2.864   7.337  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.052  -0.331   5.285  1.00  0.00           H  
HETATM   88  H25 UNL     1      -2.740  -0.998   3.024  1.00  0.00           H  
HETATM   89  H26 UNL     1      -4.192   1.509   1.591  1.00  0.00           H  
HETATM   90  H27 UNL     1      -5.667   2.110   0.706  1.00  0.00           H  
HETATM   91  H28 UNL     1      -4.262   4.552  -1.411  1.00  0.00           H  
HETATM   92  H29 UNL     1      -5.255   5.885  -0.652  1.00  0.00           H  
HETATM   93  H30 UNL     1      -7.166   5.294  -1.681  1.00  0.00           H  
HETATM   94  H31 UNL     1      -6.547   4.598  -3.922  1.00  0.00           H  
HETATM   95  H32 UNL     1      -7.093   2.873  -2.931  1.00  0.00           H  
HETATM   96  H33 UNL     1      -7.611   2.936  -0.108  1.00  0.00           H  
HETATM   97  H34 UNL     1      -6.077   1.260  -1.495  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.742   2.285  -1.988  1.00  0.00           H  
HETATM   99  H36 UNL     1      -3.014   3.524   2.513  1.00  0.00           H  
HETATM  100  H37 UNL     1      -1.097   1.722   3.054  1.00  0.00           H  
HETATM  101  H38 UNL     1      -0.619   3.611   2.225  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.927   5.158   0.849  1.00  0.00           H  
HETATM  103  H40 UNL     1       2.870   1.013  -2.943  1.00  0.00           H  
HETATM  104  H41 UNL     1       1.974   3.583  -2.018  1.00  0.00           H  
HETATM  105  H42 UNL     1       4.879   1.798  -2.207  1.00  0.00           H  
HETATM  106  H43 UNL     1       4.543   3.854  -2.274  1.00  0.00           H  
HETATM  107  H44 UNL     1       5.234   1.211  -0.076  1.00  0.00           H  
HETATM  108  H45 UNL     1       3.657   1.888   1.639  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   64
CONECT    4    5   65
CONECT    5    6    6   11
CONECT    6    7   66
CONECT    7    8    8   67
CONECT    8    9   10
CONECT    9   68
CONECT   10   11   11   69
CONECT   11   70
CONECT   12   13
CONECT   13   14   71   72
CONECT   14   15   62   73
CONECT   15   16
CONECT   16   17   58   74
CONECT   17   18
CONECT   18   19   75   76
CONECT   19   20   56   77
CONECT   20   21
CONECT   21   22   43   78
CONECT   22   23
CONECT   23   24   24   34
CONECT   24   25   79
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   80
CONECT   28   29   29   81
CONECT   29   30   31
CONECT   30   82
CONECT   31   32   32   83
CONECT   32   33
CONECT   33   34   34
CONECT   34   35
CONECT   35   36   36   42
CONECT   36   37   84
CONECT   37   38   38   85
CONECT   38   39   40
CONECT   39   86
CONECT   40   41   42   42
CONECT   41   87
CONECT   42   88
CONECT   43   44   54   89
CONECT   44   45
CONECT   45   46   52   90
CONECT   46   47
CONECT   47   48   91   92
CONECT   48   49   50   93
CONECT   49   94
CONECT   50   51   52   95
CONECT   51   96
CONECT   52   53   97
CONECT   53   98
CONECT   54   55   56   99
CONECT   55  100
CONECT   56   57  101
CONECT   57  102
CONECT   58   59   60  103
CONECT   59  104
CONECT   60   61   62  105
CONECT   61  106
CONECT   62   63  107
CONECT   63  108
END

HMDB0041161
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyr...
108114  0  0  0  0  0  0  0  0999 V2000
    6.1637   -2.6116   -1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -1.7723   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239   -1.7356   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.5783   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -2.6049    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   -3.5404   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313   -3.6187   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792   -2.7367    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924   -2.7668    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130   -1.7947    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5919   -1.7332    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -0.8828   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.8727   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.2428   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    0.2464   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.4527   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.5240   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.3856   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    2.1239    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.8693    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.7623    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.4611    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.5308    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -1.5168   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -2.5959   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -2.6216   -3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -1.5668   -3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -3.7332   -3.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -4.8258   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852   -5.9390   -3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -4.7894   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -3.6775   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.6503    0.4128 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.8559   -2.6424    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -2.8005    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -3.9713    3.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -4.2025    4.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -3.2913    5.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -3.5196    6.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -2.1357    4.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -1.1942    5.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.9143    3.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.9249    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    2.6627   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    2.7156   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    4.0222    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    4.8173   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    4.6407   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    4.9447   -3.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    3.2004   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    3.0686   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    2.2967   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    2.3872   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    2.7003    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.8124    3.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    3.2453    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    4.3628    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.8068   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    3.0127   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.1286   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    3.5111   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    1.5068   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    2.4178    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -0.9925    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -3.2972   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6806   -4.2464   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0003   -4.3549   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7300   -3.4654    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2587   -1.1015    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143   -0.9918    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -0.6762   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -1.8336   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.0164    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.2160   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    3.4599   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.2887   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.0487    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.7809   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.6722   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.6929   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -3.7761   -4.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -6.6944   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -5.6352   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -4.7012    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -5.1150    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -2.8636    7.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -0.3312    5.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.9976    3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.5087    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    2.1104    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    4.5521   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    5.8846   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1665    5.2942   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472    4.5983   -3.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    2.8733   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    2.9365   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    1.2596   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    2.2846   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    3.5243    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    1.7219    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    3.6114    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    5.1578    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.0128   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    3.5834   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.7977   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    3.8541   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    1.2110   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.8879    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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  2 12  1  0
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 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 59104  1  0
 60105  1  0
 61106  1  0
 62107  1  0
 63108  1  0
M  CHG  1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₄₁H₄₅O₂₂

Average Molecular Weight

889.7828

Monoisotopic Molecular Weight

889.240248124

IUPAC Name

3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}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

142506-21-6

SMILES

OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\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/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1

InChI Key

AVYXHYMPVRRQIG-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
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Coumaric acid
Cinnamic acid or derivatives
Cinnamic acid
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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: HMDB0041161)
Cytoplasm (HMDB: HMDB0041161)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041161)

Source

Exogenous

Food

Food (HMDB: HMDB0041161)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041161)

Not Available

Nutrient (HMDB: HMDB0041161)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	1.86	ALOGPS
logP	0.24	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.39	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	13	ChemAxon
Refractivity	216.67 m³·mol⁻¹	ChemAxon
Polarizability	87.28 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]+	272.811	30932474
DeepCCS	[M-H]-	270.986	30932474
DeepCCS	[M-2H]-	304.901	30932474
DeepCCS	[M+Na]+	278.677	30932474
AllCCS	[M+H]+	271.3	32859911
AllCCS	[M+H-H2O]+	271.6	32859911
AllCCS	[M+NH4]+	271.0	32859911
AllCCS	[M+Na]+	270.9	32859911
AllCCS	[M-H]-	261.4	32859911
AllCCS	[M+Na-2H]-	266.2	32859911
AllCCS	[M+HCOO]-	271.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\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	8977.1	Standard polar	33892256
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\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	6692.0	Standard non polar	33892256
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\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	8284.5	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-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-000i-0190010310-047e93e064a7560f6f1c	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-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-000i-0190100000-4658337283ec4ab01cd7	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-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-000i-0590100000-2a591de3c74554ae939e	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-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-052s-0840110950-4b79dce8ae462cc46a42	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-000i-0650970350-a8efe771b57cdaf45285	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-014r-0950230010-697a432ccea7427503ce	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

FDB021050

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

131753049

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-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (HMDB0041161)

MOL for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D MOL for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D SDF for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D-SDF for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

PDB for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D PDB for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

SMILES for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

INCHI for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Structure for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D Structure for HMDB0041161 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra