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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:15:25 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037983

Secondary Accession Numbers

HMDB37983

Metabolite Identification

Common Name

Cyanidin 3-(6-caffeoylglucoside) 5-glucoside

Description

Cyanidin 3-(6-caffeoylglucoside) 5-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-(6-caffeoylglucoside) 5-glucoside has been detected, but not quantified in, fats and oils and herbs and spices. This could make cyanidin 3-(6-caffeoylglucoside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-(6-caffeoylglucoside) 5-glucoside.

Structure

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

  Mrv0541 05061310082D          

 55 60  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  7  1  0  0  0  0
 20 18  2  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  2  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
  6 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 12  1  0  0  0  0
 38 16  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 27  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 13  1  0  0  0  0
 50 27  1  0  0  0  0
 51 22  2  0  0  0  0
 51 34  1  0  0  0  0
 52 23  1  0  0  0  0
 52 35  1  0  0  0  0
 53 24  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 35  1  0  0  0  0
 55 26  1  0  0  0  0
 55 36  1  0  0  0  0
M  CHG  1  51   1
M  END

HMDB0037983
     RDKit          3D
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    4.0971    0.5702    3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.3674    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.4788    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    1.3573    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    2.4331   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    2.1560   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    3.1518   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    4.4510   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    5.4576   -3.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    4.7541   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    6.0548   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    3.7319   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.9096    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.0256    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.9122    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.6911    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.6619    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.4567    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.2264   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0068   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.7348   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.4756   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.3280    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    2.5634    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    3.5179    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    4.8057    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    5.3412   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    4.5697   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    4.9404    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    4.9649    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611    3.9183    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    4.4139    3.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.5805    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    2.4739    2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    0.7189   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.2451   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.0734   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.4262   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.6863   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -2.8095   -1.9346 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6734   -3.1339   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -4.4282   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.2386   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -6.4369   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -6.9355   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -8.1867   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -6.1449   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -6.5672   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -4.8931   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.1275    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.3546    2.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.3748    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -4.5317    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -3.3043    3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.2604    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    2.4511    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3731   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1319   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    2.9347   -3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3913   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727    6.2354    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    3.9835    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -2.8857    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -2.3281    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.1564    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.5807    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -0.2750    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    2.8270   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    5.4102    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    5.3724   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    6.3872   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    4.0018   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    5.9453    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    5.0002    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    3.7395    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    4.3884    4.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.7647    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    3.3837    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    1.6269   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -0.5801   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.1634   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -4.8760   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -7.0880   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -8.7180   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -7.4649   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -4.3237    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.3233    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -2.4718    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -3.4081    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -5.1288    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -3.4704    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -5.0448    2.5021 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  1  0
 10 12  2  0
  2 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 17 50  1  0
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 52 54  1  0
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 12  5  1  0
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 41 19  1  0
 49 42  1  0
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 33 24  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
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  9 60  1  0
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 12 62  1  0
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 15 65  1  0
 17 66  1  0
 20 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 43 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
M  CHG  1  40   1
M  END

  Mrv0541 05061310082D          

 55 60  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
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 21  8  1  0  0  0  0
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  6 27  1  0  0  0  0
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 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
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 34 15  1  0  0  0  0
 34 24  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 12  1  0  0  0  0
 38 16  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 27  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 13  1  0  0  0  0
 50 27  1  0  0  0  0
 51 22  2  0  0  0  0
 51 34  1  0  0  0  0
 52 23  1  0  0  0  0
 52 35  1  0  0  0  0
 53 24  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 35  1  0  0  0  0
 55 26  1  0  0  0  0
 55 36  1  0  0  0  0
M  CHG  1  51   1
M  END
> <DATABASE_ID>
HMDB0037983

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1

> <INCHI_KEY>
VPWIBNQGHJUEJI-UHFFFAOYSA-O

> <FORMULA>
C36H37O19

> <MOLECULAR_WEIGHT>
773.6676

> <EXACT_MASS>
773.192904002

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.09460139647942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.8529999999999982

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.967144104889708

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647000876642686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896969579464

> <JCHEM_POLAR_SURFACE_AREA>
319.12000000000006

> <JCHEM_REFRACTIVITY>
191.93140000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037983
     RDKit          3D
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    4.0971    0.5702    3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.3674    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.4788    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    1.3573    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    2.4331   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    2.1560   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    3.1518   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    4.4510   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    5.4576   -3.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    4.7541   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    6.0548   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    3.7319   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.9096    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.0256    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.9122    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.6911    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.6619    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.4567    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.2264   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0068   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.7348   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.4756   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.3280    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    2.5634    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    3.5179    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    4.8057    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    5.3412   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    4.5697   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7611    3.9183    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    4.4139    3.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.5805    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    2.4739    2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    0.7189   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.2451   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.0734   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.4262   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.6863   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -2.8095   -1.9346 O   0  0  0  0  0  3  0  0  0  0  0  0
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   -1.0457   -4.4282   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.2386   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -6.4369   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -6.9355   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -8.1867   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -6.1449   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -6.5672   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -4.8931   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.1275    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.3546    2.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.3748    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -4.5317    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -3.3043    3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.2604    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    2.4511    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3731   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1319   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    6.3913   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727    6.2354    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    3.9835    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -2.8857    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -2.3281    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.1564    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.5807    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -0.2750    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    2.8270   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    5.4102    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    5.3724   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    6.3872   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    4.0018   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    5.9453    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    5.0002    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    3.7395    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    4.3884    4.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.7647    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    3.3837    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    1.6269   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -0.5801   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.1634   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -4.8760   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -7.0880   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -8.7180   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -7.4649   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -4.3237    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.3233    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -2.4718    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -3.4081    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -5.1288    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -3.4704    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -5.0448    2.5021 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  1  0
 10 12  2  0
  2 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 17 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 12  5  1  0
 54 15  1  0
 41 19  1  0
 49 42  1  0
 39 21  1  0
 33 24  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 17 66  1  0
 20 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 43 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
M  CHG  1  40   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   52  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    4   14                                                       
CONECT    2    6   14                                                       
CONECT    3    5   15                                                       
CONECT    4    1   18                                                       
CONECT    5    3   19                                                       
CONECT    6    2   27                                                       
CONECT    7   14   20                                                       
CONECT    8   15   21                                                       
CONECT    9   16   22                                                       
CONECT   10   16   23                                                       
CONECT   11   17   24                                                       
CONECT   12   25   37                                                       
CONECT   13   26   50                                                       
CONECT   14    1    2    7                                                  
CONECT   15    3    8   34                                                  
CONECT   16    9   10   38                                                  
CONECT   17   11   22   23                                                  
CONECT   18    4   20   39                                                  
CONECT   19    5   21   40                                                  
CONECT   20    7   18   41                                                  
CONECT   21    8   19   42                                                  
CONECT   22    9   17   51                                                  
CONECT   23   10   17   52                                                  
CONECT   24   11   34   53                                                  
CONECT   25   12   28   54                                                  
CONECT   26   13   29   55                                                  
CONECT   27    6   43   50                                                  
CONECT   28   25   30   44                                                  
CONECT   29   26   31   45                                                  
CONECT   30   28   32   46                                                  
CONECT   31   29   33   47                                                  
CONECT   32   30   35   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   15   24   51                                                  
CONECT   35   32   52   54                                                  
CONECT   36   33   53   55                                                  
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   13   27                                                       
CONECT   51   22   34                                                       
CONECT   52   23   35                                                       
CONECT   53   24   36                                                       
CONECT   54   25   35                                                       
CONECT   55   26   36                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0037983
HETATM    1  O1  UNL     1       4.097   0.570   3.129  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.556   0.367   1.976  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.141   1.479   1.248  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.646   1.357   0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.243   2.433  -0.738  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.738   2.156  -2.016  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.315   3.152  -2.782  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.414   4.451  -2.297  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.996   5.458  -3.067  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.933   4.754  -1.037  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.037   6.055  -0.561  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.366   3.732  -0.307  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.468  -0.910   1.486  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.930  -2.026   2.113  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.473  -1.912   2.493  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.728  -1.691   1.367  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.367  -1.662   1.545  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.224  -2.457   0.574  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.280  -2.226  -0.246  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.953  -1.007  -0.083  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.033  -0.735  -0.899  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.728   0.476  -0.758  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.279   1.328   0.200  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.849   2.563   0.501  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.840   3.518   0.337  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.298   4.806   0.462  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.552   5.341  -0.953  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.496   4.570  -1.608  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.571   4.940   1.227  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.649   4.965   0.334  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.761   3.918   2.310  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.393   4.414   3.569  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.146   2.581   2.011  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.924   2.474   2.682  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.796   0.719  -1.579  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.162  -0.245  -2.531  1.00  0.00           C  
HETATM   37  O13 UNL     1      -6.244   0.073  -3.317  1.00  0.00           O  
HETATM   38  C25 UNL     1      -4.465  -1.426  -2.651  1.00  0.00           C  
HETATM   39  C26 UNL     1      -3.375  -1.686  -1.820  1.00  0.00           C  
HETATM   40  O14 UNL     1      -2.715  -2.809  -1.935  1.00  0.00           O1+
HETATM   41  C27 UNL     1      -1.673  -3.134  -1.187  1.00  0.00           C  
HETATM   42  C28 UNL     1      -1.046  -4.428  -1.440  1.00  0.00           C  
HETATM   43  C29 UNL     1      -1.572  -5.239  -2.455  1.00  0.00           C  
HETATM   44  C30 UNL     1      -1.030  -6.437  -2.726  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.063  -6.936  -2.031  1.00  0.00           C  
HETATM   46  O15 UNL     1       0.598  -8.187  -2.343  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.582  -6.145  -1.037  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.678  -6.567  -0.289  1.00  0.00           O  
HETATM   49  C33 UNL     1       0.029  -4.893  -0.740  1.00  0.00           C  
HETATM   50  C34 UNL     1      -0.073  -2.128   2.931  1.00  0.00           C  
HETATM   51  O17 UNL     1      -1.436  -2.355   2.929  1.00  0.00           O  
HETATM   52  C35 UNL     1       0.628  -3.375   3.363  1.00  0.00           C  
HETATM   53  O18 UNL     1       0.016  -4.532   2.917  1.00  0.00           O  
HETATM   54  C36 UNL     1       2.096  -3.304   3.030  1.00  0.00           C  
HETATM   55  O19 UNL     1       2.370  -4.260   2.065  1.00  0.00           O  
HETATM   56  H1  UNL     1       5.171   2.451   1.709  1.00  0.00           H  
HETATM   57  H2  UNL     1       5.603   0.373  -0.400  1.00  0.00           H  
HETATM   58  H3  UNL     1       6.665   1.132  -2.411  1.00  0.00           H  
HETATM   59  H4  UNL     1       7.695   2.935  -3.763  1.00  0.00           H  
HETATM   60  H5  UNL     1       8.062   6.391  -2.710  1.00  0.00           H  
HETATM   61  H6  UNL     1       6.673   6.235   0.364  1.00  0.00           H  
HETATM   62  H7  UNL     1       5.998   3.984   0.673  1.00  0.00           H  
HETATM   63  H8  UNL     1       3.993  -2.886   1.400  1.00  0.00           H  
HETATM   64  H9  UNL     1       4.472  -2.328   3.042  1.00  0.00           H  
HETATM   65  H10 UNL     1       2.280  -1.156   3.267  1.00  0.00           H  
HETATM   66  H11 UNL     1       0.046  -0.581   1.526  1.00  0.00           H  
HETATM   67  H12 UNL     1      -1.681  -0.275   0.638  1.00  0.00           H  
HETATM   68  H13 UNL     1      -4.739   2.827  -0.056  1.00  0.00           H  
HETATM   69  H14 UNL     1      -2.502   5.410   0.935  1.00  0.00           H  
HETATM   70  H15 UNL     1      -2.591   5.372  -1.531  1.00  0.00           H  
HETATM   71  H16 UNL     1      -3.924   6.387  -0.940  1.00  0.00           H  
HETATM   72  H17 UNL     1      -4.032   4.002  -2.257  1.00  0.00           H  
HETATM   73  H18 UNL     1      -4.572   5.945   1.718  1.00  0.00           H  
HETATM   74  H19 UNL     1      -6.516   5.000   0.825  1.00  0.00           H  
HETATM   75  H20 UNL     1      -5.875   3.740   2.374  1.00  0.00           H  
HETATM   76  H21 UNL     1      -5.136   4.388   4.224  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.806   1.765   2.314  1.00  0.00           H  
HETATM   78  H23 UNL     1      -2.632   3.384   2.943  1.00  0.00           H  
HETATM   79  H24 UNL     1      -5.340   1.627  -1.494  1.00  0.00           H  
HETATM   80  H25 UNL     1      -6.547  -0.580  -4.022  1.00  0.00           H  
HETATM   81  H26 UNL     1      -4.755  -2.163  -3.389  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.436  -4.876  -3.026  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.430  -7.088  -3.519  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.172  -8.718  -3.084  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.100  -7.465  -0.479  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.490  -4.324   0.059  1.00  0.00           H  
HETATM   87  H32 UNL     1       0.138  -1.323   3.673  1.00  0.00           H  
HETATM   88  H33 UNL     1      -1.718  -2.472   3.891  1.00  0.00           H  
HETATM   89  H34 UNL     1       0.556  -3.408   4.490  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.639  -5.129   2.428  1.00  0.00           H  
HETATM   91  H36 UNL     1       2.736  -3.470   3.924  1.00  0.00           H  
HETATM   92  H37 UNL     1       2.799  -5.045   2.502  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   56
CONECT    4    5   57
CONECT    5    6    6   12
CONECT    6    7   58
CONECT    7    8    8   59
CONECT    8    9   10
CONECT    9   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   62
CONECT   13   14
CONECT   14   15   63   64
CONECT   15   16   54   65
CONECT   16   17
CONECT   17   18   50   66
CONECT   18   19
CONECT   19   20   20   41
CONECT   20   21   67
CONECT   21   22   22   39
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   33   68
CONECT   25   26
CONECT   26   27   29   69
CONECT   27   28   70   71
CONECT   28   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77
CONECT   34   78
CONECT   35   36   36   79
CONECT   36   37   38
CONECT   37   80
CONECT   38   39   39   81
CONECT   39   40
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   43   49
CONECT   43   44   82
CONECT   44   45   45   83
CONECT   45   46   47
CONECT   46   84
CONECT   47   48   49   49
CONECT   48   85
CONECT   49   86
CONECT   50   51   52   87
CONECT   51   88
CONECT   52   53   54   89
CONECT   53   90
CONECT   54   55   91
CONECT   55   92
END

HMDB0037983
     RDKit          3D
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    4.0971    0.5702    3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.3674    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.4788    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    1.3573    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    2.4331   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    2.1560   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    3.1518   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    4.4510   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    5.4576   -3.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    4.7541   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    6.0548   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    3.7319   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.9096    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.0256    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.9122    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.6911    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.6619    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -2.4567    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.2264   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0068   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.7348   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.4756   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.3280    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    2.5634    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    3.5179    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    4.8057    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    5.3412   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    4.5697   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    4.9404    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    4.9649    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611    3.9183    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    4.4139    3.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.5805    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    2.4739    2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    0.7189   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.2451   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.0734   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.4262   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.6863   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -2.8095   -1.9346 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6734   -3.1339   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -4.4282   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.2386   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -6.4369   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -6.9355   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -8.1867   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -6.1449   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -6.5672   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -4.8931   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.1275    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.3546    2.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.3748    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -4.5317    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -3.3043    3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.2604    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    2.4511    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3731   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1319   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    2.9347   -3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3913   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727    6.2354    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    3.9835    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -2.8857    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -2.3281    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.1564    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.5807    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -0.2750    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    2.8270   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    5.4102    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    5.3724   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    6.3872   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    4.0018   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    5.9453    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    5.0002    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    3.7395    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    4.3884    4.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.7647    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    3.3837    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    1.6269   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -0.5801   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.1634   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -4.8760   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -7.0880   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -8.7180   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -7.4649   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -4.3237    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.3233    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -2.4718    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -3.4081    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -5.1288    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -3.4704    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -5.0448    2.5021 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  1  0
 10 12  2  0
  2 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 17 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 12  5  1  0
 54 15  1  0
 41 19  1  0
 49 42  1  0
 39 21  1  0
 33 24  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 17 66  1  0
 20 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 43 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
M  CHG  1  40   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6''-caffeylglucoside)-5-glucoside	HMDB

Chemical Formula

C₃₆H₃₇O₁₉

Average Molecular Weight

773.6676

Monoisotopic Molecular Weight

773.192904002

IUPAC Name

2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

130009-41-5

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1

InChI Key

VPWIBNQGHJUEJI-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
7-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
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: HMDB0037983)
Cytoplasm (HMDB: HMDB0037983)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037983)

Source

Exogenous

Exogenous (HMDB: HMDB0037983)

Food

Food (HMDB: HMDB0037983)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037983)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037983)

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	0.31 g/L	ALOGPS
logP	1.7	ALOGPS
logP	0.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	319.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.93 m³·mol⁻¹	ChemAxon
Polarizability	73.09 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-2H]-	296.861	30932474
DeepCCS	[M+Na]+	271.057	30932474
AllCCS	[M+H]+	257.4	32859911
AllCCS	[M+H-H2O]+	257.1	32859911
AllCCS	[M+NH4]+	257.5	32859911
AllCCS	[M+Na]+	257.6	32859911
AllCCS	[M-H]-	251.5	32859911
AllCCS	[M+Na-2H]-	255.4	32859911
AllCCS	[M+HCOO]-	259.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	8549.0	Standard polar	33892256
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6518.7	Standard non polar	33892256
Cyanidin 3-(6-caffeoylglucoside) 5-glucoside	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	7423.2	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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside 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-caffeoylglucoside) 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside GC-MS (TBDMS_1_12) - 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-caffeoylglucoside) 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000900-9c6f62903310481924d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 20V, Positive-QTOF	splash10-01q9-1200000900-c3803a49a56f4b3c8467	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 40V, Positive-QTOF	splash10-03dj-6900001200-c6e4e2625dfcc8c01018	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 10V, Negative-QTOF	splash10-00di-1200000900-a98643c5a881cf740d65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 20V, Negative-QTOF	splash10-00fr-5700000900-73aa562b3723940f34ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 40V, Negative-QTOF	splash10-052f-9200000000-738eb313ccd2d201eb1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 10V, Positive-QTOF	splash10-0w2j-0530901400-fb8a1d5998466d2a1fdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 20V, Positive-QTOF	splash10-000i-0370813900-e046e54ce445eec305c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6-caffeoylglucoside) 5-glucoside 40V, Positive-QTOF	splash10-0002-1910020100-a626bdd2a15de799d946	2021-09-22	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

FDB017172

KNApSAcK ID

C00006821

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

14655733

PDB ID

Not Available

ChEBI ID

172823

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-caffeoylglucoside) 5-glucoside (HMDB0037983)

MOL for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

3D MOL for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

3D SDF for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

3D-SDF for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

PDB for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

3D PDB for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

SMILES for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

INCHI for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

Structure for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

3D Structure for HMDB0037983 (Cyanidin 3-(6-caffeoylglucoside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra