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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:49:09 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041162

Secondary Accession Numbers

HMDB41162

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 02241208412D          

 65 71  0  0  0  0            999 V2000
   -1.4285   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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 65  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  1  11   1
M  END

HMDB0041162
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-...
112118  0  0  0  0  0  0  0  0999 V2000
   13.1549   -2.6709    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2806   -2.2260    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180   -1.7398    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -1.4278    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794   -0.9379    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441   -0.5405    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -0.5344    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -0.1386    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.1204    3.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    0.2411    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.6964    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    1.0360    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.0771   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.3441   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.5370   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.8760   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.3956   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.0841   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.1138    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    0.4259   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -0.2525   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.6318   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -2.3560   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840   -3.7491   -2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   -4.3925   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230   -4.4608   -2.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -3.7822   -3.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104   -4.4968   -4.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436   -2.3964   -3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2781   -1.6689   -2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -0.3720   -2.9440 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3355    0.3765   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    1.8251   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262    2.2522   -3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211    3.5886   -3.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    4.5132   -2.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    5.8815   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    4.0764   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    4.9784   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    2.7169   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    0.4963    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -0.5307    2.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4570    2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.0035    4.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.1028    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -1.1021    5.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -0.7693    4.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -2.2397    4.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   -3.1038    4.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.7759    2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -1.7956    1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.1319    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    1.8321    3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    2.0599    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    3.1100    0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.5006   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    1.3372   -3.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    1.1389   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    2.0977   -2.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.8503   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    2.2216    0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169   -0.7735   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670   -1.0791   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -1.5690   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -1.8810   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8408   -3.6644    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1915   -2.9552    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4372   -2.0711    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253   -1.5753    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -0.2171   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.8425    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.1038    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.5589    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5967    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.4210   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    1.6076   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    3.0368   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.8240   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.2157    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -2.2305   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -5.3846   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -5.5551   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -4.7063   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504   -1.8261   -4.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3745    1.5551   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002    3.8940   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8711    5.9644   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 57105  1  0
 58106  1  0
 59107  1  0
 60108  1  0
 61109  1  0
 62110  1  0
 63111  1  0
 65112  1  0
M  CHG  1  31   1
M  END


  Mrv0541 02241208412D          

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 61 63  1  0  0  0  0
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M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0041162

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)=CC=C1O

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

> <INCHI_KEY>
MUQNMJSHMPEZCV-UHFFFAOYSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.8088

> <EXACT_MASS>
919.25081281

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
90.29171434131126

> <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-hydroxy-3-methoxyphenyl)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>
1.87

> <JCHEM_LOGP>
-0.012900000000003464

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.456411302860434

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388182448185968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012893

> <JCHEM_POLAR_SURFACE_AREA>
367.0400000000001

> <JCHEM_REFRACTIVITY>
223.13340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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

$$$$

HMDB0041162
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-...
112118  0  0  0  0  0  0  0  0999 V2000
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   11.3180   -1.7398    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -1.4278    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794   -0.9379    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441   -0.5405    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -0.5344    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -0.1386    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9363   -1.1021    5.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -0.7693    4.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5699   -3.1038    4.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8241   -1.7956    1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4710    1.8321    3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    2.0599    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    3.1100    0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6445   -1.5690   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1915   -2.9552    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8253   -1.5753    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -0.2171   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.8425    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.1038    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.5589    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5967    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.4210   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    1.6076   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    3.0368   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.8240   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.2157    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -2.2305   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -5.3846   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -5.5551   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -4.7063   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504   -1.8261   -4.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3745    1.5551   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002    3.8940   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128    6.2256   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    5.9644   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    2.4550   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.2508    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.3455    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.9897    4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.2827    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -1.4427    6.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464   -1.2478    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229   -2.8599    3.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -2.5662    5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -2.5907    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -2.7198    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.2871    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    2.1113    3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.5684    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    3.0454    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.4616   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.7487   -4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.4062   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.8951   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.8129   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    3.1989    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -0.3939   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958   -0.9292   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787   -2.2383   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  1  0
 10 11  1  0
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 13 14  1  0
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 18 19  1  0
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 20 21  1  0
 21 22  2  0
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 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 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
 36 38  1  0
 38 39  1  0
 38 40  2  0
 19 41  1  0
 41 42  1  0
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 58 59  1  0
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  5 62  2  0
 62 63  1  0
 63 64  2  0
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 64  3  1  0
 60 12  1  0
 54 17  1  0
 32 21  1  0
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 50 43  1  0
 30 23  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  4 69  1  0
  6 70  1  0
  7 71  1  0
 11 72  1  0
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 12 74  1  0
 14 75  1  0
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 19 79  1  0
 22 80  1  0
 25 81  1  0
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 29 84  1  0
 34 85  1  0
 35 86  1  0
 37 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 51 99  1  0
 52100  1  0
 53101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
 58106  1  0
 59107  1  0
 60108  1  0
 61109  1  0
 62110  1  0
 63111  1  0
 65112  1  0
M  CHG  1  31   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.667  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.332  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.335  -4.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -5.005   0.000  0.00  0.00           O+1
HETATM   12  O   UNK     0      -5.334  -5.005   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.335   0.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.335   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   2.695   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   4.235   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.332   5.005   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.334   4.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668   5.005   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.003  -1.925   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.003  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.335   0.385   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.670  -0.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.002  -8.855   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.002  -7.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -6.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.002  -4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.336  -5.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.336  -6.545   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  -7.315   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   7.315   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.332   6.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   7.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   6.545   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.334   7.315   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   8.855   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   4.235   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667   2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.002   1.925   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.002   0.385   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.336  -0.385   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668   0.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668   1.925   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.003   2.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.335   1.925   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.670   2.695   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.336   2.695   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.335   5.005   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.003   4.235   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.003   2.695   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668   1.925   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.668   0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.334  -0.385   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.334  -1.925   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.668  -2.695   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.003  -1.925   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.003  -0.385   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.335  -2.695   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.670  -1.925   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.668  -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   65                                                  
CONECT   61   60   62   63                                                  
CONECT   62   57   61                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0041162
HETATM    1  C1  UNL     1      13.155  -2.671   2.057  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.281  -2.226   1.298  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.318  -1.740   0.479  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.067  -1.428   0.950  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.079  -0.938   0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.744  -0.540   0.597  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.343  -0.534   1.848  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.023  -0.139   2.291  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.694  -0.120   3.468  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.109   0.241   1.302  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.803   0.696   1.685  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.052   1.036   0.430  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.661  -0.077  -0.295  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.051   0.344  -1.511  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.470   1.537  -1.319  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.217   1.876  -1.444  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.875   1.396  -0.586  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.189   0.084  -0.469  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.474  -0.114   0.058  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.425   0.426  -0.822  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.393  -0.253  -1.529  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.406  -1.632  -1.466  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.366  -2.356  -2.159  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.384  -3.749  -2.104  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.444  -4.393  -1.343  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.323  -4.461  -2.795  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.255  -3.782  -3.546  1.00  0.00           C  
HETATM   28  O9  UNL     1      -8.210  -4.497  -4.250  1.00  0.00           O  
HETATM   29  C20 UNL     1      -7.244  -2.396  -3.602  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.278  -1.669  -2.893  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.256  -0.372  -2.944  1.00  0.00           O1+
HETATM   32  C22 UNL     1      -5.335   0.376  -2.280  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.487   1.825  -2.467  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.626   2.252  -3.156  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.821   3.589  -3.414  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.885   4.513  -2.991  1.00  0.00           C  
HETATM   37  O11 UNL     1      -5.996   5.881  -3.210  1.00  0.00           O  
HETATM   38  C27 UNL     1      -4.778   4.076  -2.320  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.819   4.978  -1.886  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.574   2.717  -2.051  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.674   0.496   1.421  1.00  0.00           C  
HETATM   42  O13 UNL     1      -2.986  -0.531   2.313  1.00  0.00           O  
HETATM   43  C30 UNL     1      -4.200  -0.457   2.928  1.00  0.00           C  
HETATM   44  O14 UNL     1      -3.960  -0.004   4.243  1.00  0.00           O  
HETATM   45  C31 UNL     1      -5.042   0.103   5.037  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.936  -1.102   5.051  1.00  0.00           C  
HETATM   47  O15 UNL     1      -7.230  -0.769   4.638  1.00  0.00           O  
HETATM   48  C33 UNL     1      -5.425  -2.240   4.234  1.00  0.00           C  
HETATM   49  O16 UNL     1      -4.570  -3.104   4.904  1.00  0.00           O  
HETATM   50  C34 UNL     1      -4.864  -1.776   2.897  1.00  0.00           C  
HETATM   51  O17 UNL     1      -5.824  -1.796   1.892  1.00  0.00           O  
HETATM   52  C35 UNL     1      -1.365   1.132   1.844  1.00  0.00           C  
HETATM   53  O18 UNL     1      -1.471   1.832   3.025  1.00  0.00           O  
HETATM   54  C36 UNL     1      -0.920   2.060   0.771  1.00  0.00           C  
HETATM   55  O19 UNL     1      -1.849   3.110   0.698  1.00  0.00           O  
HETATM   56  C37 UNL     1       3.231   0.501  -2.492  1.00  0.00           C  
HETATM   57  O20 UNL     1       2.819   1.337  -3.487  1.00  0.00           O  
HETATM   58  C38 UNL     1       4.365   1.139  -1.720  1.00  0.00           C  
HETATM   59  O21 UNL     1       5.006   2.098  -2.547  1.00  0.00           O  
HETATM   60  C39 UNL     1       3.938   1.850  -0.488  1.00  0.00           C  
HETATM   61  O22 UNL     1       5.073   2.222   0.270  1.00  0.00           O  
HETATM   62  C40 UNL     1       9.417  -0.774  -1.200  1.00  0.00           C  
HETATM   63  C41 UNL     1      10.667  -1.079  -1.703  1.00  0.00           C  
HETATM   64  C42 UNL     1      11.644  -1.569  -0.871  1.00  0.00           C  
HETATM   65  O23 UNL     1      12.909  -1.881  -1.362  1.00  0.00           O  
HETATM   66  H1  UNL     1      12.841  -3.664   2.579  1.00  0.00           H  
HETATM   67  H2  UNL     1      14.192  -2.955   1.636  1.00  0.00           H  
HETATM   68  H3  UNL     1      13.437  -2.071   3.007  1.00  0.00           H  
HETATM   69  H4  UNL     1       9.825  -1.575   2.016  1.00  0.00           H  
HETATM   70  H5  UNL     1       6.997  -0.217  -0.128  1.00  0.00           H  
HETATM   71  H6  UNL     1       8.053  -0.843   2.612  1.00  0.00           H  
HETATM   72  H7  UNL     1       3.281  -0.104   2.272  1.00  0.00           H  
HETATM   73  H8  UNL     1       3.951   1.559   2.360  1.00  0.00           H  
HETATM   74  H9  UNL     1       2.147   1.597   0.698  1.00  0.00           H  
HETATM   75  H10 UNL     1       1.392  -0.421  -1.827  1.00  0.00           H  
HETATM   76  H11 UNL     1      -0.112   1.608  -2.520  1.00  0.00           H  
HETATM   77  H12 UNL     1       0.090   3.037  -1.426  1.00  0.00           H  
HETATM   78  H13 UNL     1      -1.815   1.824  -1.107  1.00  0.00           H  
HETATM   79  H14 UNL     1      -2.668  -1.216   0.146  1.00  0.00           H  
HETATM   80  H15 UNL     1      -3.702  -2.230  -0.911  1.00  0.00           H  
HETATM   81  H16 UNL     1      -4.439  -5.385  -1.261  1.00  0.00           H  
HETATM   82  H17 UNL     1      -6.372  -5.555  -2.782  1.00  0.00           H  
HETATM   83  H18 UNL     1      -9.082  -4.706  -3.792  1.00  0.00           H  
HETATM   84  H19 UNL     1      -7.950  -1.826  -4.165  1.00  0.00           H  
HETATM   85  H20 UNL     1      -7.375   1.555  -3.493  1.00  0.00           H  
HETATM   86  H21 UNL     1      -7.700   3.894  -3.934  1.00  0.00           H  
HETATM   87  H22 UNL     1      -6.813   6.226  -3.710  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.871   5.964  -2.021  1.00  0.00           H  
HETATM   89  H24 UNL     1      -3.696   2.455  -1.519  1.00  0.00           H  
HETATM   90  H25 UNL     1      -3.491   1.251   1.359  1.00  0.00           H  
HETATM   91  H26 UNL     1      -4.805   0.345   2.486  1.00  0.00           H  
HETATM   92  H27 UNL     1      -5.653   0.990   4.810  1.00  0.00           H  
HETATM   93  H28 UNL     1      -4.659   0.283   6.090  1.00  0.00           H  
HETATM   94  H29 UNL     1      -6.046  -1.443   6.103  1.00  0.00           H  
HETATM   95  H30 UNL     1      -7.446  -1.248   3.793  1.00  0.00           H  
HETATM   96  H31 UNL     1      -6.323  -2.860   3.960  1.00  0.00           H  
HETATM   97  H32 UNL     1      -3.843  -2.566   5.314  1.00  0.00           H  
HETATM   98  H33 UNL     1      -4.119  -2.591   2.622  1.00  0.00           H  
HETATM   99  H34 UNL     1      -5.972  -2.720   1.589  1.00  0.00           H  
HETATM  100  H35 UNL     1      -0.671   0.287   2.046  1.00  0.00           H  
HETATM  101  H36 UNL     1      -2.393   2.111   3.195  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.039   2.568   0.989  1.00  0.00           H  
HETATM  103  H38 UNL     1      -2.513   3.045   1.401  1.00  0.00           H  
HETATM  104  H39 UNL     1       3.526  -0.462  -2.886  1.00  0.00           H  
HETATM  105  H40 UNL     1       3.564   1.749  -4.007  1.00  0.00           H  
HETATM  106  H41 UNL     1       5.140   0.406  -1.467  1.00  0.00           H  
HETATM  107  H42 UNL     1       4.417   2.895  -2.491  1.00  0.00           H  
HETATM  108  H43 UNL     1       3.374   2.813  -0.703  1.00  0.00           H  
HETATM  109  H44 UNL     1       5.174   3.199   0.290  1.00  0.00           H  
HETATM  110  H45 UNL     1       8.636  -0.394  -1.835  1.00  0.00           H  
HETATM  111  H46 UNL     1      10.896  -0.929  -2.769  1.00  0.00           H  
HETATM  112  H47 UNL     1      13.579  -2.238  -0.671  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4    4   64
CONECT    4    5   69
CONECT    5    6   62   62
CONECT    6    7    7   70
CONECT    7    8   71
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   72   73
CONECT   12   13   60   74
CONECT   13   14
CONECT   14   15   56   75
CONECT   15   16
CONECT   16   17   76   77
CONECT   17   18   54   78
CONECT   18   19
CONECT   19   20   41   79
CONECT   20   21
CONECT   21   22   22   32
CONECT   22   23   80
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   81
CONECT   26   27   27   82
CONECT   27   28   29
CONECT   28   83
CONECT   29   30   30   84
CONECT   30   31
CONECT   31   32   32
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   85
CONECT   35   36   36   86
CONECT   36   37   38
CONECT   37   87
CONECT   38   39   40   40
CONECT   39   88
CONECT   40   89
CONECT   41   42   52   90
CONECT   42   43
CONECT   43   44   50   91
CONECT   44   45
CONECT   45   46   92   93
CONECT   46   47   48   94
CONECT   47   95
CONECT   48   49   50   96
CONECT   49   97
CONECT   50   51   98
CONECT   51   99
CONECT   52   53   54  100
CONECT   53  101
CONECT   54   55  102
CONECT   55  103
CONECT   56   57   58  104
CONECT   57  105
CONECT   58   59   60  106
CONECT   59  107
CONECT   60   61  108
CONECT   61  109
CONECT   62   63  110
CONECT   63   64   64  111
CONECT   64   65
CONECT   65  112
END

HMDB0041162
     RDKit          3D
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-...
112118  0  0  0  0  0  0  0  0999 V2000
   13.1549   -2.6709    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2806   -2.2260    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180   -1.7398    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -1.4278    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794   -0.9379    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7441   -0.5405    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -0.5344    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -0.1386    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.1204    3.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    0.2411    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.6964    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    1.0360    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.0771   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.3441   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.5370   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.8760   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.3956   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.0841   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.1138    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    0.4259   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -0.2525   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.6318   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -2.3560   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840   -3.7491   -2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   -4.3925   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230   -4.4608   -2.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -3.7822   -3.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104   -4.4968   -4.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436   -2.3964   -3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2781   -1.6689   -2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -0.3720   -2.9440 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3355    0.3765   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    1.8251   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262    2.2522   -3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211    3.5886   -3.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    4.5132   -2.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    5.8815   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    4.0764   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    4.9784   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    2.7169   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    0.4963    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -0.5307    2.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4570    2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.0035    4.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.1028    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -1.1021    5.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -0.7693    4.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -2.2397    4.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   -3.1038    4.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.7759    2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -1.7956    1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.1319    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    1.8321    3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    2.0599    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    3.1100    0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.5006   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    1.3372   -3.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    1.1389   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    2.0977   -2.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.8503   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    2.2216    0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169   -0.7735   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670   -1.0791   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -1.5690   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -1.8810   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8408   -3.6644    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1915   -2.9552    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4372   -2.0711    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253   -1.5753    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -0.2171   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.8425    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.1038    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.5589    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5967    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.4210   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    1.6076   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    3.0368   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.8240   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.2157    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -2.2305   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -5.3846   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -5.5551   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -4.7063   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504   -1.8261   -4.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3745    1.5551   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002    3.8940   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8128    6.2256   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    5.9644   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    2.4550   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.2508    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.3455    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.9897    4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.2827    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -1.4427    6.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464   -1.2478    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229   -2.8599    3.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -2.5662    5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -2.5907    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -2.7198    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.2871    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    2.1113    3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.5684    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    3.0454    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.4616   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.7487   -4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.4062   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.8951   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.8129   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    3.1989    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -0.3939   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958   -0.9292   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787   -2.2383   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 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  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 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
 36 38  1  0
 38 39  1  0
 38 40  2  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  5 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64  3  1  0
 60 12  1  0
 54 17  1  0
 32 21  1  0
 40 33  1  0
 50 43  1  0
 30 23  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  4 69  1  0
  6 70  1  0
  7 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 14 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
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 22 80  1  0
 25 81  1  0
 26 82  1  0
 28 83  1  0
 29 84  1  0
 34 85  1  0
 35 86  1  0
 37 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 51 99  1  0
 52100  1  0
 53101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
 58106  1  0
 59107  1  0
 60108  1  0
 61109  1  0
 62110  1  0
 63111  1  0
 65112  1  0
M  CHG  1  31   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-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]	HMDB

Chemical Formula

C₄₂H₄₇O₂₃

Average Molecular Weight

919.8088

Monoisotopic Molecular Weight

919.25081281

IUPAC Name

3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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

142561-99-7

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)=CC=C1O

InChI Identifier

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

InChI Key

MUQNMJSHMPEZCV-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
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Hydroxycinnamic acid
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Catechol
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboxylic acid derivative
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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: HMDB0041162)
Cytoplasm (HMDB: HMDB0041162)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041162)

Source

Exogenous

Exogenous (HMDB: HMDB0041162)

Food

Food (HMDB: HMDB0041162)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041162)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041162)

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	0.49 g/L	ALOGPS
logP	1.87	ALOGPS
logP	-0.013	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	367.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	223.13 m³·mol⁻¹	ChemAxon
Polarizability	90.29 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]+	275.902	30932474
DeepCCS	[M-H]-	274.077	30932474
DeepCCS	[M-2H]-	308.055	30932474
DeepCCS	[M+Na]+	281.83	30932474
AllCCS	[M+H]+	276.1	32859911
AllCCS	[M+H-H2O]+	276.5	32859911
AllCCS	[M+NH4]+	275.7	32859911
AllCCS	[M+Na]+	275.6	32859911
AllCCS	[M-H]-	266.7	32859911
AllCCS	[M+Na-2H]-	271.8	32859911
AllCCS	[M+HCOO]-	277.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.27 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7909 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	270.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2145.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	394.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	456.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	788.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	835.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1313.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	408.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	503.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	225.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-000i-0190010301-ff6beacc1c5d505a4672	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-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-000i-0190100000-aa85f03369a92b0cafec	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-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-000i-0590000000-2da5faf0ff74cc90ab74	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-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 10V, Positive-QTOF	splash10-0159-0210090127-11cdcb3cf386211ecaf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 20V, Positive-QTOF	splash10-0019-0460981815-6dc6bbe11a227f6c2613	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 40V, Positive-QTOF	splash10-00rj-0970020100-51aa2588480218cd5b91	2021-09-22	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

FDB021051

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

74976923

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-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (HMDB0041162)

MOL for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D MOL for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D SDF for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D-SDF for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

PDB for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D PDB for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

SMILES for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

INCHI for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Structure for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D Structure for HMDB0041162 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra