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Showing metabocard for Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside (HMDB0041157)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:48:45 UTC
Update Date2022-03-07 02:56:54 UTC
HMDB IDHMDB0041157
Secondary Accession Numbers
  • HMDB41157
Metabolite Identification
Common NameCyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside
DescriptionCyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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-coumaryl-2'-sinapoylsophoroside) 5-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 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-coumaryl-2'-sinapoylsophoroside) 5-glucoside.
Structure
Data?1563863631
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)


  Mrv0541 05061312262D          

 80 87  0  0  0  0            999 V2000
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
    1.4289    7.4250    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
    5.7158   -2.4750    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
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    2.1434    3.7125    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
    8.5737   -4.1250    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
    7.8592    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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
    0.7145    2.0625    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
    7.1447    0.8250    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
    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    8.2500    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    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
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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
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    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
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 22  3  2  0  0  0  0
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 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
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 25  8  2  0  0  0  0
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 29 15  1  0  0  0  0
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 30 16  1  0  0  0  0
 30 27  1  0  0  0  0
 31 17  2  0  0  0  0
 31 27  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
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 37 21  1  0  0  0  0
 11 38  1  0  0  0  0
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 40 32  2  0  0  0  0
 40 33  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
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 45 42  1  0  0  0  0
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 48 24  1  0  0  0  0
 48 34  2  0  0  0  0
 49 45  1  0  0  0  0
 50 46  1  0  0  0  0
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 53 49  1  0  0  0  0
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 55 20  1  0  0  0  0
 56 25  1  0  0  0  0
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 59 29  1  0  0  0  0
 60 38  2  0  0  0  0
 61 39  2  0  0  0  0
 62 40  1  0  0  0  0
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 71 33  1  0  0  0  0
 72 21  1  0  0  0  0
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 79 49  1  0  0  0  0
 80 50  1  0  0  0  0
 80 53  1  0  0  0  0
M  CHG  1  73   1
M  END
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3D MOL for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)

HMDB0041157
     RDKit          3D
Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside
137144  0  0  0  0  0  0  0  0999 V2000
    1.3124    5.7398    6.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    5.5109    7.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    4.2916    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    3.2432    6.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    2.0410    6.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.9220    5.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.9209    4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.2399    3.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -1.2720    3.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.3146    2.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.2641    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.6215    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.7166    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.3315    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.0708   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.1435   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.5949   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    0.6020   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.9843   -4.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.0650   -5.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.2004   -5.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.3859   -5.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -2.8240   -6.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -3.7700   -5.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -4.3557   -6.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -3.2702   -7.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -4.8028   -4.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -6.0831   -5.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.7869   -5.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -5.6638   -4.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -3.4264   -4.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -3.1468   -5.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.5832   -6.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    1.8889   -6.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.3790   -6.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.7776   -5.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    2.3083   -4.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    3.1789   -3.7429 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.0298    2.8982   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    4.0382   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    5.0184   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    6.2091   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    6.4727   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    7.6780   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    5.5249   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    5.7571   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    4.3296   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.5798   -1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.7184   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.9212   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.2209   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -0.2141   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.8137   -2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    0.4424   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190    1.0751    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770    1.7359    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    1.8158    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6773    2.4372    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594    2.9923    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2973    3.6180    3.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0535    2.9125    2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0880    2.3111    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -1.1433   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -2.2826    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.0400    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.0873    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.0866   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0713   -3.1025   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
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 78136  1  0
 80137  1  0
M  CHG  1  38   1
M  END
Download

3D SDF for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)


  Mrv0541 05061312262D          

 80 87  0  0  0  0            999 V2000
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 47 44  1  0  0  0  0
 48 24  1  0  0  0  0
 48 34  2  0  0  0  0
 49 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 50  1  0  0  0  0
 53 49  1  0  0  0  0
 54 19  1  0  0  0  0
 55 20  1  0  0  0  0
 56 25  1  0  0  0  0
 57 26  1  0  0  0  0
 58 28  1  0  0  0  0
 59 29  1  0  0  0  0
 60 38  2  0  0  0  0
 61 39  2  0  0  0  0
 62 40  1  0  0  0  0
 63 41  1  0  0  0  0
 64 42  1  0  0  0  0
 65 43  1  0  0  0  0
 66 44  1  0  0  0  0
 67 45  1  0  0  0  0
 68 46  1  0  0  0  0
 69 47  1  0  0  0  0
 70  1  1  0  0  0  0
 70 32  1  0  0  0  0
 71  2  1  0  0  0  0
 71 33  1  0  0  0  0
 72 21  1  0  0  0  0
 72 38  1  0  0  0  0
 73 30  2  0  0  0  0
 73 48  1  0  0  0  0
 74 31  1  0  0  0  0
 74 51  1  0  0  0  0
 75 34  1  0  0  0  0
 75 52  1  0  0  0  0
 76 35  1  0  0  0  0
 76 51  1  0  0  0  0
 77 36  1  0  0  0  0
 77 53  1  0  0  0  0
 78 37  1  0  0  0  0
 78 52  1  0  0  0  0
 79 39  1  0  0  0  0
 79 49  1  0  0  0  0
 80 50  1  0  0  0  0
 80 53  1  0  0  0  0
M  CHG  1  73   1
M  END
> <DATABASE_ID>
HMDB0041157

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)41(63)35(19-54)76-51/h3-18,35-37,41-47,49-55,63-69H,19-21H2,1-2H3,(H4-,56,57,58,59,60,61,62)/p+1

> <INCHI_KEY>
ONNRUPQNEBXWOW-UHFFFAOYSA-O

> <FORMULA>
C53H57O27

> <MOLECULAR_WEIGHT>
1126.0035

> <EXACT_MASS>
1125.308721618

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
110.26388724976368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.9289999999999985

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.955989874445518

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6464298644130455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860784291764

> <JCHEM_POLAR_SURFACE_AREA>
422.8000000000002

> <JCHEM_REFRACTIVITY>
276.8387999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)

HMDB0041157
     RDKit          3D
Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside
137144  0  0  0  0  0  0  0  0999 V2000
    1.3124    5.7398    6.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    5.5109    7.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    4.2916    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    3.2432    6.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    2.0410    6.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.9220    5.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.9209    4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.2399    3.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -1.2720    3.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.3146    2.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.2641    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.6215    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.7166    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.3315    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.0708   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.1435   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.5949   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    0.6020   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.9843   -4.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.0650   -5.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.2004   -5.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.3859   -5.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -2.8240   -6.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -3.7700   -5.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -4.3557   -6.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -3.2702   -7.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -4.8028   -4.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -6.0831   -5.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.7869   -5.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -5.6638   -4.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -3.4264   -4.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -3.1468   -5.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.5832   -6.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    1.8889   -6.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.3790   -6.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.7776   -5.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    2.3083   -4.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    3.1789   -3.7429 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.0298    2.8982   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    4.0382   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    5.0184   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    6.2091   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    6.4727   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    7.6780   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    5.5249   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    5.7571   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    4.3296   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.5798   -1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.7184   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.9212   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.2209   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -0.2141   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.8137   -2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    0.4424   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190    1.0751    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770    1.7359    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    1.8158    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6773    2.4372    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594    2.9923    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2973    3.6180    3.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0535    2.9125    2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0880    2.3111    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -1.1433   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -2.2826    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.0400    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.0873    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.0866   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -2.4578   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -3.1025   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -4.4756   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -2.8043    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -3.9905    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -1.6382    2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -2.2186    3.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    1.9058    7.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    2.9004    8.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    2.7851    8.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    1.7091    9.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    4.0899    8.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    5.1349    8.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    6.8226    6.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    5.1455    6.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    5.3527    5.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    3.3895    5.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -0.0133    5.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8324    4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -2.2139    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.4514    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    1.1388    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    2.1517   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.4300   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -2.5873   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -3.2189   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -4.7260   -7.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -5.0675   -6.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -3.5539   -7.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -4.6028   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -6.6252   -5.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -5.1956   -6.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -5.2853   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -3.3819   -4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -2.4991   -5.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -0.1413   -6.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    2.6595   -7.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.8246   -5.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    4.8289   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    6.9672   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    8.3880   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    6.6566   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    3.5975   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.3614   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -0.4939   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -1.9994   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912    0.4088   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    1.1041    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9737    1.3937   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6867    2.4830    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2602    3.7020    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8036    3.3575    3.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    2.2501    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -1.2981    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.5728   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.3123    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    1.6802    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.9080   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -3.1364   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -2.6923   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -5.0588   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -2.8977    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -3.9547    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -0.8251    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -2.2308    4.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.9706    7.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8509    1.8812   10.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    1.5086    8.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    4.9878    9.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 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
 43 45  1  0
 45 46  1  0
 45 47  2  0
 15 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 49 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 12 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 68 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
  5 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 76 79  2  0
 79 80  1  0
 79  3  1  0
 73 11  1  0
 65 14  1  0
 39 17  1  0
 47 40  1  0
 62 56  1  0
 37 19  1  0
 31 22  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  4 84  1  0
  6 85  1  0
  7 86  1  0
 11 87  1  0
 12 88  1  0
 14 89  1  0
 15 90  1  0
 18 91  1  0
 22 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 27 97  1  0
 28 98  1  0
 29 99  1  0
 30100  1  0
 31101  1  0
 32102  1  0
 33103  1  0
 35104  1  0
 36105  1  0
 41106  1  0
 42107  1  0
 44108  1  0
 46109  1  0
 47110  1  0
 49111  1  0
 50112  1  0
 50113  1  0
 54114  1  0
 55115  1  0
 57116  1  0
 58117  1  0
 60118  1  0
 61119  1  0
 62120  1  0
 63121  1  0
 64122  1  0
 65123  1  0
 66124  1  0
 68125  1  0
 69126  1  0
 69127  1  0
 70128  1  0
 71129  1  0
 72130  1  0
 73131  1  0
 74132  1  0
 75133  1  0
 78134  1  0
 78135  1  0
 78136  1  0
 80137  1  0
M  CHG  1  38   1
M  END
Download

PDB for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)

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      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   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      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   74  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   70                                                            
CONECT    2   71                                                            
CONECT    3    8   22                                                       
CONECT    4    9   22                                                       
CONECT    5   11   22                                                       
CONECT    6   12   23                                                       
CONECT    7   10   24                                                       
CONECT    8    3   25                                                       
CONECT    9    4   25                                                       
CONECT   10    7   28                                                       
CONECT   11    5   38                                                       
CONECT   12    6   39                                                       
CONECT   13   23   32                                                       
CONECT   14   23   33                                                       
CONECT   15   24   29                                                       
CONECT   16   26   30                                                       
CONECT   17   26   31                                                       
CONECT   18   27   34                                                       
CONECT   19   35   54                                                       
CONECT   20   36   55                                                       
CONECT   21   37   72                                                       
CONECT   22    3    4    5                                                  
CONECT   23    6   13   14                                                  
CONECT   24    7   15   48                                                  
CONECT   25    8    9   56                                                  
CONECT   26   16   17   57                                                  
CONECT   27   18   30   31                                                  
CONECT   28   10   29   58                                                  
CONECT   29   15   28   59                                                  
CONECT   30   16   27   73                                                  
CONECT   31   17   27   74                                                  
CONECT   32   13   40   70                                                  
CONECT   33   14   40   71                                                  
CONECT   34   18   48   75                                                  
CONECT   35   19   41   76                                                  
CONECT   36   20   42   77                                                  
CONECT   37   21   43   78                                                  
CONECT   38   11   60   72                                                  
CONECT   39   12   61   79                                                  
CONECT   40   32   33   62                                                  
CONECT   41   35   44   63                                                  
CONECT   42   36   45   64                                                  
CONECT   43   37   46   65                                                  
CONECT   44   41   47   66                                                  
CONECT   45   42   49   67                                                  
CONECT   46   43   50   68                                                  
CONECT   47   44   51   69                                                  
CONECT   48   24   34   73                                                  
CONECT   49   45   53   79                                                  
CONECT   50   46   52   80                                                  
CONECT   51   47   74   76                                                  
CONECT   52   50   75   78                                                  
CONECT   53   49   77   80                                                  
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   44                                                            
CONECT   67   45                                                            
CONECT   68   46                                                            
CONECT   69   47                                                            
CONECT   70    1   32                                                       
CONECT   71    2   33                                                       
CONECT   72   21   38                                                       
CONECT   73   30   48                                                       
CONECT   74   31   51                                                       
CONECT   75   34   52                                                       
CONECT   76   35   51                                                       
CONECT   77   36   53                                                       
CONECT   78   37   52                                                       
CONECT   79   39   49                                                       
CONECT   80   50   53                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END
Download

3D PDB for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)

COMPND    HMDB0041157
HETATM    1  C1  UNL     1       1.312   5.740   6.428  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.203   5.511   7.279  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.462   4.292   7.267  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.084   3.243   6.436  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.745   2.041   6.430  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.402   0.922   5.573  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.558   0.921   4.673  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.855  -0.240   3.835  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.163  -1.272   3.988  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.812  -0.315   2.897  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.242  -1.264   2.015  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.158  -0.622   0.611  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.872  -0.717   0.101  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.060   0.332   0.260  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.235   1.071  -1.031  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.716   1.143  -1.945  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.638   1.595  -2.756  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.296   0.602  -3.568  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.280   0.984  -4.420  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.952   0.065  -5.236  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.690  -1.200  -5.252  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.196  -2.386  -5.061  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.404  -2.824  -6.198  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.527  -3.770  -5.715  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.706  -4.356  -6.851  1.00  0.00           C  
HETATM   26  O8  UNL     1       0.004  -3.270  -7.425  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.270  -4.803  -4.936  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.768  -6.083  -5.166  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.750  -4.787  -5.182  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.355  -5.664  -4.260  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.322  -3.426  -4.973  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.291  -3.147  -5.956  1.00  0.00           O  
HETATM   33  C22 UNL     1       4.975   0.583  -6.089  1.00  0.00           C  
HETATM   34  C23 UNL     1       5.306   1.889  -6.139  1.00  0.00           C  
HETATM   35  O12 UNL     1       6.320   2.379  -6.991  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.635   2.778  -5.336  1.00  0.00           C  
HETATM   37  C25 UNL     1       3.621   2.308  -4.482  1.00  0.00           C  
HETATM   38  O13 UNL     1       3.008   3.179  -3.743  1.00  0.00           O1+
HETATM   39  C26 UNL     1       2.030   2.898  -2.884  1.00  0.00           C  
HETATM   40  C27 UNL     1       1.484   4.038  -2.174  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.411   5.018  -1.783  1.00  0.00           C  
HETATM   42  C29 UNL     1       2.040   6.209  -1.236  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.689   6.473  -1.054  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.286   7.678  -0.498  1.00  0.00           O  
HETATM   45  C31 UNL     1      -0.235   5.525  -1.431  1.00  0.00           C  
HETATM   46  O15 UNL     1      -1.611   5.757  -1.260  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.173   4.330  -1.983  1.00  0.00           C  
HETATM   48  O16 UNL     1      -1.401   0.580  -1.589  1.00  0.00           O  
HETATM   49  C33 UNL     1      -1.730  -0.718  -1.484  1.00  0.00           C  
HETATM   50  C34 UNL     1      -3.090  -0.921  -2.137  1.00  0.00           C  
HETATM   51  O17 UNL     1      -4.092  -0.221  -1.377  1.00  0.00           O  
HETATM   52  C35 UNL     1      -5.402  -0.214  -1.782  1.00  0.00           C  
HETATM   53  O18 UNL     1      -5.685  -0.814  -2.845  1.00  0.00           O  
HETATM   54  C36 UNL     1      -6.490   0.442  -1.054  1.00  0.00           C  
HETATM   55  C37 UNL     1      -6.319   1.075   0.079  1.00  0.00           C  
HETATM   56  C38 UNL     1      -7.377   1.736   0.829  1.00  0.00           C  
HETATM   57  C39 UNL     1      -8.688   1.816   0.420  1.00  0.00           C  
HETATM   58  C40 UNL     1      -9.677   2.437   1.209  1.00  0.00           C  
HETATM   59  C41 UNL     1      -9.359   2.992   2.430  1.00  0.00           C  
HETATM   60  O19 UNL     1     -10.297   3.618   3.247  1.00  0.00           O  
HETATM   61  C42 UNL     1      -8.053   2.912   2.837  1.00  0.00           C  
HETATM   62  C43 UNL     1      -7.088   2.311   2.075  1.00  0.00           C  
HETATM   63  C44 UNL     1      -1.907  -1.143  -0.028  1.00  0.00           C  
HETATM   64  O20 UNL     1      -1.170  -2.283   0.188  1.00  0.00           O  
HETATM   65  C45 UNL     1      -1.293  -0.040   0.847  1.00  0.00           C  
HETATM   66  O21 UNL     1      -2.102   1.087   0.756  1.00  0.00           O  
HETATM   67  O22 UNL     1       3.099  -1.087  -0.240  1.00  0.00           O  
HETATM   68  C46 UNL     1       3.301  -2.458  -0.115  1.00  0.00           C  
HETATM   69  C47 UNL     1       4.071  -3.102  -1.217  1.00  0.00           C  
HETATM   70  O23 UNL     1       4.176  -4.476  -0.858  1.00  0.00           O  
HETATM   71  C48 UNL     1       3.922  -2.804   1.208  1.00  0.00           C  
HETATM   72  O24 UNL     1       3.412  -3.991   1.666  1.00  0.00           O  
HETATM   73  C49 UNL     1       3.703  -1.638   2.191  1.00  0.00           C  
HETATM   74  O25 UNL     1       3.942  -2.219   3.434  1.00  0.00           O  
HETATM   75  C50 UNL     1      -1.813   1.906   7.287  1.00  0.00           C  
HETATM   76  C51 UNL     1      -2.234   2.900   8.129  1.00  0.00           C  
HETATM   77  O26 UNL     1      -3.292   2.785   8.984  1.00  0.00           O  
HETATM   78  C52 UNL     1      -4.137   1.709   9.194  1.00  0.00           C  
HETATM   79  C53 UNL     1      -1.543   4.090   8.103  1.00  0.00           C  
HETATM   80  O27 UNL     1      -1.948   5.135   8.952  1.00  0.00           O  
HETATM   81  H1  UNL     1       1.539   6.823   6.416  1.00  0.00           H  
HETATM   82  H2  UNL     1       2.171   5.146   6.844  1.00  0.00           H  
HETATM   83  H3  UNL     1       1.117   5.353   5.405  1.00  0.00           H  
HETATM   84  H4  UNL     1       0.755   3.389   5.784  1.00  0.00           H  
HETATM   85  H5  UNL     1      -0.956  -0.013   5.645  1.00  0.00           H  
HETATM   86  H6  UNL     1       1.140   1.832   4.557  1.00  0.00           H  
HETATM   87  H7  UNL     1       1.712  -2.214   1.935  1.00  0.00           H  
HETATM   88  H8  UNL     1       2.324   0.451   0.850  1.00  0.00           H  
HETATM   89  H9  UNL     1       0.483   1.139   0.927  1.00  0.00           H  
HETATM   90  H10 UNL     1      -0.503   2.152  -0.643  1.00  0.00           H  
HETATM   91  H11 UNL     1       1.996  -0.430  -3.485  1.00  0.00           H  
HETATM   92  H12 UNL     1       2.508  -2.587  -4.225  1.00  0.00           H  
HETATM   93  H13 UNL     1       0.786  -3.219  -5.082  1.00  0.00           H  
HETATM   94  H14 UNL     1       1.377  -4.726  -7.627  1.00  0.00           H  
HETATM   95  H15 UNL     1      -0.027  -5.068  -6.466  1.00  0.00           H  
HETATM   96  H16 UNL     1      -0.881  -3.554  -7.762  1.00  0.00           H  
HETATM   97  H17 UNL     1       2.104  -4.603  -3.854  1.00  0.00           H  
HETATM   98  H18 UNL     1       2.467  -6.625  -5.653  1.00  0.00           H  
HETATM   99  H19 UNL     1       4.003  -5.196  -6.187  1.00  0.00           H  
HETATM  100  H20 UNL     1       5.212  -5.285  -3.897  1.00  0.00           H  
HETATM  101  H21 UNL     1       4.854  -3.382  -4.015  1.00  0.00           H  
HETATM  102  H22 UNL     1       5.950  -2.499  -5.615  1.00  0.00           H  
HETATM  103  H23 UNL     1       5.495  -0.141  -6.724  1.00  0.00           H  
HETATM  104  H24 UNL     1       6.003   2.659  -7.908  1.00  0.00           H  
HETATM  105  H25 UNL     1       4.864   3.825  -5.349  1.00  0.00           H  
HETATM  106  H26 UNL     1       3.476   4.829  -1.917  1.00  0.00           H  
HETATM  107  H27 UNL     1       2.749   6.967  -0.936  1.00  0.00           H  
HETATM  108  H28 UNL     1       0.928   8.388  -0.215  1.00  0.00           H  
HETATM  109  H29 UNL     1      -1.902   6.657  -0.852  1.00  0.00           H  
HETATM  110  H30 UNL     1      -0.566   3.597  -2.324  1.00  0.00           H  
HETATM  111  H31 UNL     1      -1.015  -1.361  -1.991  1.00  0.00           H  
HETATM  112  H32 UNL     1      -3.040  -0.494  -3.152  1.00  0.00           H  
HETATM  113  H33 UNL     1      -3.310  -1.999  -2.131  1.00  0.00           H  
HETATM  114  H34 UNL     1      -7.491   0.409  -1.455  1.00  0.00           H  
HETATM  115  H35 UNL     1      -5.314   1.104   0.477  1.00  0.00           H  
HETATM  116  H36 UNL     1      -8.974   1.394  -0.528  1.00  0.00           H  
HETATM  117  H37 UNL     1     -10.687   2.483   0.860  1.00  0.00           H  
HETATM  118  H38 UNL     1     -11.260   3.702   2.990  1.00  0.00           H  
HETATM  119  H39 UNL     1      -7.804   3.358   3.814  1.00  0.00           H  
HETATM  120  H40 UNL     1      -6.056   2.250   2.399  1.00  0.00           H  
HETATM  121  H41 UNL     1      -2.949  -1.298   0.212  1.00  0.00           H  
HETATM  122  H42 UNL     1      -0.614  -2.573  -0.556  1.00  0.00           H  
HETATM  123  H43 UNL     1      -1.215  -0.312   1.897  1.00  0.00           H  
HETATM  124  H44 UNL     1      -2.000   1.680   1.550  1.00  0.00           H  
HETATM  125  H45 UNL     1       2.282  -2.908  -0.126  1.00  0.00           H  
HETATM  126  H46 UNL     1       3.462  -3.136  -2.163  1.00  0.00           H  
HETATM  127  H47 UNL     1       5.073  -2.692  -1.336  1.00  0.00           H  
HETATM  128  H48 UNL     1       4.027  -5.059  -1.628  1.00  0.00           H  
HETATM  129  H49 UNL     1       5.015  -2.898   1.086  1.00  0.00           H  
HETATM  130  H50 UNL     1       2.910  -3.955   2.500  1.00  0.00           H  
HETATM  131  H51 UNL     1       4.376  -0.825   1.923  1.00  0.00           H  
HETATM  132  H52 UNL     1       3.144  -2.231   4.019  1.00  0.00           H  
HETATM  133  H53 UNL     1      -2.348   0.971   7.294  1.00  0.00           H  
HETATM  134  H54 UNL     1      -3.663   0.744   9.411  1.00  0.00           H  
HETATM  135  H55 UNL     1      -4.851   1.881  10.041  1.00  0.00           H  
HETATM  136  H56 UNL     1      -4.798   1.509   8.300  1.00  0.00           H  
HETATM  137  H57 UNL     1      -2.742   4.988   9.568  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3
CONECT    3    4    4   79
CONECT    4    5   84
CONECT    5    6   75   75
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   87
CONECT   12   13   67   88
CONECT   13   14
CONECT   14   15   65   89
CONECT   15   16   48   90
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   91
CONECT   19   20   20   37
CONECT   20   21   33
CONECT   21   22
CONECT   22   23   31   92
CONECT   23   24
CONECT   24   25   27   93
CONECT   25   26   94   95
CONECT   26   96
CONECT   27   28   29   97
CONECT   28   98
CONECT   29   30   31   99
CONECT   30  100
CONECT   31   32  101
CONECT   32  102
CONECT   33   34   34  103
CONECT   34   35   36
CONECT   35  104
CONECT   36   37   37  105
CONECT   37   38
CONECT   38   39   39
CONECT   39   40
CONECT   40   41   41   47
CONECT   41   42  106
CONECT   42   43   43  107
CONECT   43   44   45
CONECT   44  108
CONECT   45   46   47   47
CONECT   46  109
CONECT   47  110
CONECT   48   49
CONECT   49   50   63  111
CONECT   50   51  112  113
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55   55  114
CONECT   55   56  115
CONECT   56   57   57   62
CONECT   57   58  116
CONECT   58   59   59  117
CONECT   59   60   61
CONECT   60  118
CONECT   61   62   62  119
CONECT   62  120
CONECT   63   64   65  121
CONECT   64  122
CONECT   65   66  123
CONECT   66  124
CONECT   67   68
CONECT   68   69   71  125
CONECT   69   70  126  127
CONECT   70  128
CONECT   71   72   73  129
CONECT   72  130
CONECT   73   74  131
CONECT   74  132
CONECT   75   76  133
CONECT   76   77   79   79
CONECT   77   78
CONECT   78  134  135  136
CONECT   79   80
CONECT   80  137
END
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SMILES for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)

COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
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INCHI for HMDB0041157 (Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside)

InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)41(63)35(19-54)76-51/h3-18,35-37,41-47,49-55,63-69H,19-21H2,1-2H3,(H4-,56,57,58,59,60,61,62)/p+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC53H57O27
Average Molecular Weight1126.0035
Monoisotopic Molecular Weight1125.308721618
IUPAC Name3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry Number110219-77-7
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)41(63)35(19-54)76-51/h3-18,35-37,41-47,49-55,63-69H,19-21H2,1-2H3,(H4-,56,57,58,59,60,61,62)/p+1
InChI KeyONNRUPQNEBXWOW-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
  • Anthocyanin
  • Anthocyanidin-5-o-glycoside
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.43ALOGPS
logP1.93ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area422.8 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity276.84 m³·mol⁻¹ChemAxon
Polarizability110.26 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+326.61330932474
DeepCCS[M-H]-324.88930932474
DeepCCS[M-2H]-358.92230932474
DeepCCS[M+Na]+332.94230932474
AllCCS[M+H]+306.832859911
AllCCS[M+H-H2O]+307.632859911
AllCCS[M+NH4]+306.032859911
AllCCS[M+Na]+305.732859911
AllCCS[M-H]-279.632859911
AllCCS[M+Na-2H]-285.032859911
AllCCS[M+HCOO]-291.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.59 minutes32390414
Predicted by Siyang on May 30, 202214.6292 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.09 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid241.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2656.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid193.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid194.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid452.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid512.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)923.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid982.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid602.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1484.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid368.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate379.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA435.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water131.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside 10V, Positive-QTOFsplash10-052b-0540920403-60f70cf3226283db6c142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside 20V, Positive-QTOFsplash10-000b-1590860401-faddd48be3a34630b7542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside 40V, Positive-QTOFsplash10-000b-0691640100-1553e236ac66cfd5a0662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside 10V, Positive-QTOFsplash10-0a6s-3900000002-2ab31005d1e02b907f802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside 20V, Positive-QTOFsplash10-0cfr-3840010119-6c0ec6400da737715b0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside 40V, Positive-QTOFsplash10-0693-2920000212-14cf1a46a652af6447b02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021046
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753047
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .