You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:58 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041261

Secondary Accession Numbers

HMDB41261

Metabolite Identification

Common Name

Cyanidin 3-(6''-p-coumarylsambubioside)

Description

Cyanidin 3-(6''-p-coumarylsambubioside) 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-(6''-p-coumarylsambubioside) has been detected, but not quantified in, several different foods, such as alcoholic beverages, black tea, green tea, herbal tea, and red tea. This could make cyanidin 3-(6''-p-coumarylsambubioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(6''-p-coumarylsambubioside).

Structure

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


  Mrv0541 02241210442D          

 52 57  0  0  0  0            999 V2000
   -0.0007   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  2  0  0  0  0
 47 48  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  1  27   1
M  END

HMDB0041261
     RDKit          3D
Cyanidin 3-(6''-p-coumarylsambubioside)
 87 92  0  0  0  0  0  0  0  0999 V2000
    4.4811    1.9285    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    0.7716    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.5028    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.6225    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   -0.9398   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610   -0.0677   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272   -0.3866   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809   -1.6021   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482   -1.9423   -2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159   -2.4829   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -2.1698   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.1206    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.0817    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.8507    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.1258    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    0.4056   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.4896    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -1.3783    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.1436    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -2.0370    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.8605    3.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -0.8053    4.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.7608    4.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -3.8589    3.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -4.7620    4.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.0217    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -3.1459    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -3.3278    0.4724 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4712   -2.4838   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.8519   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -4.1989   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -4.6259   -3.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -3.7298   -4.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -4.1912   -5.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.4233   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.4929   -4.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.9891   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.8566    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    2.2570   -0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.8294   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    2.1356   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    2.5470    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    3.9603    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    3.9899    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    4.8729   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    5.9474    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    4.2132   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    4.0447   -2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    2.7237   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.6949   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    2.2357    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    3.0952    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070    1.2861    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.3883    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    0.8982   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4568    0.3104   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -2.4076   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106   -3.4522   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.8749   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.5783    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9422    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.8625    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.3754   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.2713    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.1150    4.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -2.6024    5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -4.5909    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -4.8959    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -4.8894   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -5.6747   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -5.1680   -5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.7532   -5.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.9404   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.0048    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    2.9126    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    2.3612   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    1.8861    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    4.3899    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    4.5848    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    5.3419   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    6.3558    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    4.7627   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    3.4863   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    3.7604    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    3.5466   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.3424    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.7617    1.8901 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 11  5  1  0
 51 14  1  0
 29 18  1  0
 37 30  1  0
 47 40  1  0
 27 20  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 40 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 48 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
M  CHG  1  28   1
M  END


  Mrv0541 02241210442D          

 52 57  0  0  0  0            999 V2000
   -0.0007   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  2  0  0  0  0
 47 48  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
HMDB0041261

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1

> <INCHI_KEY>
KMIJRKZNTFVLAI-UHFFFAOYSA-O

> <FORMULA>
C35H35O17

> <MOLECULAR_WEIGHT>
727.6422

> <EXACT_MASS>
727.187424694

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.02887901531759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]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>
2.73

> <JCHEM_LOGP>
2.3564999999999996

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.453431698968182

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387902861036404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

> <JCHEM_POLAR_SURFACE_AREA>
278.65999999999997

> <JCHEM_REFRACTIVITY>
184.25690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

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

$$$$

HMDB0041261
     RDKit          3D
Cyanidin 3-(6''-p-coumarylsambubioside)
 87 92  0  0  0  0  0  0  0  0999 V2000
    4.4811    1.9285    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    0.7716    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.5028    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.6225    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   -0.9398   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610   -0.0677   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272   -0.3866   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809   -1.6021   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482   -1.9423   -2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159   -2.4829   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -2.1698   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.1206    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.0817    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.8507    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.1258    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    0.4056   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.4896    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -1.3783    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.1436    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -2.0370    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.8605    3.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -0.8053    4.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.7608    4.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -3.8589    3.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -4.7620    4.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.0217    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -3.1459    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -3.3278    0.4724 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4712   -2.4838   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.8519   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -4.1989   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -4.6259   -3.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -3.7298   -4.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -4.1912   -5.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.4233   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.4929   -4.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.9891   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.8566    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    2.2570   -0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.8294   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    2.1356   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    2.5470    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    3.9603    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    3.9899    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    4.8729   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    5.9474    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    4.2132   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    4.0447   -2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    2.7237   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.6949   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    2.2357    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    3.0952    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070    1.2861    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.3883    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    0.8982   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4568    0.3104   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -2.4076   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106   -3.4522   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.8749   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.5783    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9422    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.8625    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.3754   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.2713    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.1150    4.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -2.6024    5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -4.5909    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -4.8959    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -4.8894   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -5.6747   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -5.1680   -5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.7532   -5.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.9404   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.0048    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    2.9126    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    2.3612   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    1.8861    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    4.3899    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    4.5848    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    5.3419   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    6.3558    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    4.7627   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    3.4863   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    3.7604    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    3.5466   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.3424    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.7617    1.8901 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 11  5  1  0
 51 14  1  0
 29 18  1  0
 37 30  1  0
 47 40  1  0
 27 20  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 40 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 48 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
M  CHG  1  28   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      -0.001  -4.235   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.001  -2.695   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.333  -1.925   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.668   1.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.000  -0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.667  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002   0.385   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.333 -11.165   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.333  -9.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001  -8.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001  -7.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.333  -6.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.665  -7.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.665  -8.855   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.000  -9.625   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  -7.315   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.670  -6.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.315   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.003  -6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.003  -5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668  -4.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.333  -5.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.333  -6.545   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.668  -7.315   0.000  0.00  0.00           O+1
HETATM   28  C   UNK     0      -6.670  -5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -4.235   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -2.695   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.001   1.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.001   0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.333  -0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.333  -1.925   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.665  -2.695   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.000  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -2.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.667  -1.925   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -2.695   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.665   0.385   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -4.235   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335   1.925   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.003   2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.003   4.235   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335   5.005   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335   6.545   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.003   7.315   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.003   8.855   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.670   7.315   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.670   8.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335   9.625   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.335  11.165   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5   43                                                       
CONECT    7    8   36                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   26                                                  
CONECT   26   14   25   27                                                  
CONECT   27   22   26                                                       
CONECT   28   20   29                                                       
CONECT   29   23   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    4   31   33                                                  
CONECT   33   32   34   40                                                  
CONECT   34    2   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36    7   35   37                                                  
CONECT   37   36   38   41                                                  
CONECT   38    9   37   39                                                  
CONECT   39   38                                                            
CONECT   40   33                                                            
CONECT   41   37                                                            
CONECT   42   43                                                            
CONECT   43    6   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   51                                                       
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   48   50   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0041261
HETATM    1  O1  UNL     1       4.481   1.928   1.813  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.595   0.772   1.308  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.871   0.503   0.615  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.159  -0.623   0.024  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.398  -0.940  -0.671  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.461  -0.068  -0.752  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.627  -0.387  -1.431  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.781  -1.602  -2.061  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.948  -1.942  -2.748  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.716  -2.483  -1.982  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.552  -2.170  -1.309  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.598  -0.121   1.416  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.370   0.082   2.008  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.330   0.851   1.277  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.026   0.126   0.120  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.317   0.406  -0.288  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.168  -0.490   0.128  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.012  -1.378   0.538  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.513  -1.144   1.881  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.394  -2.037   2.392  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.908  -1.860   3.671  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.548  -0.805   4.446  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.813  -2.761   4.214  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.235  -3.859   3.510  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.147  -4.762   4.066  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.722  -4.022   2.250  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.815  -3.146   1.666  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.353  -3.328   0.472  1.00  0.00           O1+
HETATM   29  C21 UNL     1      -2.471  -2.484  -0.111  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.063  -2.852  -1.444  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.133  -4.199  -1.827  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.817  -4.626  -3.092  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.405  -3.730  -4.073  1.00  0.00           C  
HETATM   34  O9  UNL     1      -1.094  -4.191  -5.343  1.00  0.00           O  
HETATM   35  C26 UNL     1      -1.337  -2.423  -3.707  1.00  0.00           C  
HETATM   36  O10 UNL     1      -0.926  -1.493  -4.665  1.00  0.00           O  
HETATM   37  C27 UNL     1      -1.661  -1.989  -2.415  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.684   1.857   0.058  1.00  0.00           C  
HETATM   39  O11 UNL     1      -1.649   2.257  -0.846  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.755   2.829  -0.265  1.00  0.00           C  
HETATM   41  O12 UNL     1      -3.904   2.136  -0.626  1.00  0.00           O  
HETATM   42  C30 UNL     1      -5.014   2.547   0.111  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.907   3.960   0.635  1.00  0.00           C  
HETATM   44  O13 UNL     1      -4.514   3.990   1.955  1.00  0.00           O  
HETATM   45  C32 UNL     1      -4.093   4.873  -0.263  1.00  0.00           C  
HETATM   46  O14 UNL     1      -3.658   5.947   0.528  1.00  0.00           O  
HETATM   47  C33 UNL     1      -2.890   4.213  -0.854  1.00  0.00           C  
HETATM   48  O15 UNL     1      -3.003   4.045  -2.253  1.00  0.00           O  
HETATM   49  C34 UNL     1       0.539   2.724  -0.131  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.984   2.695  -1.442  1.00  0.00           O  
HETATM   51  C35 UNL     1       1.648   2.236   0.841  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.674   3.095   1.934  1.00  0.00           O  
HETATM   53  H1  UNL     1       6.607   1.286   0.600  1.00  0.00           H  
HETATM   54  H2  UNL     1       5.383  -1.388   0.068  1.00  0.00           H  
HETATM   55  H3  UNL     1       8.367   0.898  -0.262  1.00  0.00           H  
HETATM   56  H4  UNL     1      10.457   0.310  -1.484  1.00  0.00           H  
HETATM   57  H5  UNL     1      11.746  -2.408  -2.323  1.00  0.00           H  
HETATM   58  H6  UNL     1       8.811  -3.452  -2.476  1.00  0.00           H  
HETATM   59  H7  UNL     1       6.710  -2.875  -1.251  1.00  0.00           H  
HETATM   60  H8  UNL     1       2.487   0.578   3.039  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.993  -0.942   2.311  1.00  0.00           H  
HETATM   62  H10 UNL     1       0.377   0.862   1.888  1.00  0.00           H  
HETATM   63  H11 UNL     1      -0.161   0.375  -1.430  1.00  0.00           H  
HETATM   64  H12 UNL     1      -2.155  -0.271   2.399  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.897  -0.115   4.217  1.00  0.00           H  
HETATM   66  H14 UNL     1      -5.206  -2.602   5.226  1.00  0.00           H  
HETATM   67  H15 UNL     1      -7.130  -4.591   3.917  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.060  -4.896   1.692  1.00  0.00           H  
HETATM   69  H17 UNL     1      -2.456  -4.889  -1.042  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.887  -5.675  -3.336  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.150  -5.168  -5.595  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.681  -1.753  -5.592  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.644  -0.940  -2.218  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.050   2.005   1.067  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.685   2.913   0.844  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.971   2.361  -0.415  1.00  0.00           H  
HETATM   77  H25 UNL     1      -5.043   1.886   1.030  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.953   4.390   0.597  1.00  0.00           H  
HETATM   79  H27 UNL     1      -5.086   4.585   2.478  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.730   5.342  -1.059  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.861   6.356   0.106  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.928   4.763  -0.628  1.00  0.00           H  
HETATM   83  H31 UNL     1      -3.832   3.486  -2.351  1.00  0.00           H  
HETATM   84  H32 UNL     1       0.322   3.760   0.165  1.00  0.00           H  
HETATM   85  H33 UNL     1       1.515   3.547  -1.586  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.557   2.342   0.241  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.404   3.762   1.890  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   53
CONECT    4    5   54
CONECT    5    6    6   11
CONECT    6    7   55
CONECT    7    8    8   56
CONECT    8    9   10
CONECT    9   57
CONECT   10   11   11   58
CONECT   11   59
CONECT   12   13
CONECT   13   14   60   61
CONECT   14   15   51   62
CONECT   15   16
CONECT   16   17   38   63
CONECT   17   18
CONECT   18   19   19   29
CONECT   19   20   64
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   65
CONECT   23   24   24   66
CONECT   24   25   26
CONECT   25   67
CONECT   26   27   27   68
CONECT   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   37
CONECT   31   32   69
CONECT   32   33   33   70
CONECT   33   34   35
CONECT   34   71
CONECT   35   36   37   37
CONECT   36   72
CONECT   37   73
CONECT   38   39   49   74
CONECT   39   40
CONECT   40   41   47   75
CONECT   41   42
CONECT   42   43   76   77
CONECT   43   44   45   78
CONECT   44   79
CONECT   45   46   47   80
CONECT   46   81
CONECT   47   48   82
CONECT   48   83
CONECT   49   50   51   84
CONECT   50   85
CONECT   51   52   86
CONECT   52   87
END

HMDB0041261
     RDKit          3D
Cyanidin 3-(6''-p-coumarylsambubioside)
 87 92  0  0  0  0  0  0  0  0999 V2000
    4.4811    1.9285    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    0.7716    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.5028    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.6225    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   -0.9398   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610   -0.0677   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272   -0.3866   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809   -1.6021   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482   -1.9423   -2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159   -2.4829   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -2.1698   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.1206    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.0817    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.8507    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.1258    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    0.4056   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.4896    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -1.3783    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.1436    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -2.0370    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.8605    3.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -0.8053    4.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.7608    4.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -3.8589    3.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -4.7620    4.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -4.0217    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -3.1459    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -3.3278    0.4724 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4712   -2.4838   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.8519   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -4.1989   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -4.6259   -3.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -3.7298   -4.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -4.1912   -5.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.4233   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.4929   -4.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.9891   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.8566    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    2.2570   -0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.8294   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    2.1356   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    2.5470    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    3.9603    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    3.9899    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    4.8729   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    5.9474    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    4.2132   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    4.0447   -2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    2.7237   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.6949   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    2.2357    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    3.0952    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070    1.2861    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.3883    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    0.8982   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4568    0.3104   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -2.4076   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106   -3.4522   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.8749   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.5783    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9422    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.8625    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.3754   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.2713    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.1150    4.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -2.6024    5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -4.5909    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -4.8959    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -4.8894   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -5.6747   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -5.1680   -5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.7532   -5.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.9404   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.0048    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    2.9126    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    2.3612   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    1.8861    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    4.3899    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    4.5848    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    5.3419   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    6.3558    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    4.7627   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    3.4863   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    3.7604    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    3.5466   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.3424    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.7617    1.8901 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 11  5  1  0
 51 14  1  0
 29 18  1  0
 37 30  1  0
 47 40  1  0
 27 20  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 40 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 48 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
M  CHG  1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
Cyanidin 3-O-[b-D-xylopyranosyl-(1->2)-(4-hydroxy-e-cinnamoyl)-(->6)-b-D-glucopyranoside]	HMDB

Chemical Formula

C₃₅H₃₅O₁₇

Average Molecular Weight

727.6422

Monoisotopic Molecular Weight

727.187424694

IUPAC Name

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

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

CAS Registry Number

162972-64-7

SMILES

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

InChI Identifier

InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1

InChI Key

KMIJRKZNTFVLAI-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

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
Disaccharide
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

Cell membrane (HMDB: HMDB0041261)

Cellular substructure

Membrane (HMDB: HMDB0041261)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041261)

Source

Exogenous

Food

Food (HMDB: HMDB0041261)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0041261)

Not Available

Nutrient (HMDB: HMDB0041261)

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	0.21 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	278.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	184.26 m³·mol⁻¹	ChemAxon
Polarizability	71.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	250.86	30932474
DeepCCS	[M-H]-	249.013	30932474
DeepCCS	[M-2H]-	282.252	30932474
DeepCCS	[M+Na]+	256.6	30932474
AllCCS	[M+H]+	253.7	32859911
AllCCS	[M+H-H2O]+	253.2	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	254.2	32859911
AllCCS	[M-H]-	245.8	32859911
AllCCS	[M+Na-2H]-	249.1	32859911
AllCCS	[M+HCOO]-	252.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-p-coumarylsambubioside)	OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	8613.0	Standard polar	33892256
Cyanidin 3-(6''-p-coumarylsambubioside)	OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	6018.2	Standard non polar	33892256
Cyanidin 3-(6''-p-coumarylsambubioside)	OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	7011.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) 10V, Positive-QTOF	splash10-000i-0190030100-3b0af834661ccd63a71f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) 20V, Positive-QTOF	splash10-000i-0290000000-78ebd38d63345fd4bb54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) 40V, Positive-QTOF	splash10-0079-0690000000-f911d5b439b023b88581	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) 10V, Positive-QTOF	splash10-0002-0840090400-8995bb2261fe72a8c6af	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) 20V, Positive-QTOF	splash10-003j-1690560500-9dd0a7757fe0cca6a19c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsambubioside) 40V, Positive-QTOF	splash10-014i-1930010100-99dc3c23bac4d5e70737	2021-09-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021171

KNApSAcK ID

C00006802

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

74975033

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-(6''-p-coumarylsambubioside) (HMDB0041261)

MOL for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

3D MOL for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

3D SDF for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

3D-SDF for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

PDB for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

3D PDB for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

SMILES for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

INCHI for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

Structure for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

3D Structure for HMDB0041261 (Cyanidin 3-(6''-p-coumarylsambubioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra