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Showing metabocard for Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside (HMDB0041156)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:48:40 UTC
Update Date2022-03-07 02:56:54 UTC
HMDB IDHMDB0041156
Secondary Accession Numbers
  • HMDB41156
Metabolite Identification
Common NameCyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside
DescriptionCyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 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-(4-glucosylferuloyl)sophoroside] 5-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 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-(4-glucosylferuloyl)sophoroside] 5-glucoside.
Structure
Data?1563863630
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)


  Mrv0541 05061312252D          

 78 85  0  0  0  0            999 V2000
    0.0000    8.2500    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
    1.4289    4.9500    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
    5.7158   -1.6500    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
    2.1434    4.5375    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
    4.2868   -2.4750    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
    2.8579   10.7250    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
    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
    5.7158   -2.4750    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
    1.4289    7.4250    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
    0.7145    7.0125    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
    2.8579    9.9000    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
    3.5724    9.4875    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
    3.5724    8.6625    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
    2.8579    8.2500    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
    7.1447    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    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
    6.4302    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
    3.5724   11.1375    0.0000 O   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
    6.4302    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    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
    8.5737    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
    4.2868    8.2500    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
    2.8579    7.4250    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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
    1.4289    8.2500    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  2  0  0  0  0
 18  4  1  0  0  0  0
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 44 18  1  0  0  0  0
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 68  1  1  0  0  0  0
 68 26  1  0  0  0  0
 69 16  1  0  0  0  0
 69 32  1  0  0  0  0
 70 24  2  0  0  0  0
 70 44  1  0  0  0  0
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 72 25  1  0  0  0  0
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 78 45  1  0  0  0  0
 78 48  1  0  0  0  0
M  CHG  1  70   1
M  END
Download

3D MOL for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)

HMDB0041156
     RDKit          3D
Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside
137144  0  0  0  0  0  0  0  0999 V2000
    7.6023    3.8920    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    2.7482   -0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274    1.6192   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    1.3880   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    0.2021   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.1267   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.7262   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.2758   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.0411   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -0.9538   -1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.7075   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -2.0856   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -1.1463   -0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.6361    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.6045    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.2757    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    1.3159    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    2.3167    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    3.3389    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    3.3780   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    4.2963   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8144    4.5569   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2059    5.7975   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    6.9276   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534    8.1626   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5889    6.0443   -2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    6.7840   -2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230    4.7655   -3.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6569    4.1786   -3.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    3.9024   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    4.0237   -2.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    4.3215    2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360    4.2368    3.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    5.2161    4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    3.2287    3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    2.2152    3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    1.2716    3.5767 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3397    0.2924    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.7232    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.3832    4.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -1.4176    5.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -2.7203    5.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -3.7329    5.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -3.0740    4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.4155    3.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.0602    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -2.3731   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -3.2936   -0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -4.0722   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -4.9504    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -6.1325    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -6.8664    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -6.2656    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -7.0680   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -7.9517    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -6.2204   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859   -5.9230    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798   -4.8871   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -5.0160   -2.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -2.5970   -2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.3800   -2.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -3.2367   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -4.3020   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -0.8396   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004   -0.6010   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    0.5783   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793    0.8156   -0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9580   -0.0161   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339    0.2719    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    1.4800   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    2.1015    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
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 74133  1  0
 75134  1  0
 76135  1  0
 77136  1  0
 78137  1  0
M  CHG  1  37   1
M  END
Download

3D SDF for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)


  Mrv0541 05061312252D          

 78 85  0  0  0  0            999 V2000
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 58 34  1  0  0  0  0
 59 35  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 38  1  0  0  0  0
 63 39  1  0  0  0  0
 64 40  1  0  0  0  0
 65 41  1  0  0  0  0
 66 42  1  0  0  0  0
 67 43  1  0  0  0  0
 68  1  1  0  0  0  0
 68 26  1  0  0  0  0
 69 16  1  0  0  0  0
 69 32  1  0  0  0  0
 70 24  2  0  0  0  0
 70 44  1  0  0  0  0
 71 23  1  0  0  0  0
 71 46  1  0  0  0  0
 72 25  1  0  0  0  0
 72 47  1  0  0  0  0
 73 27  1  0  0  0  0
 73 49  1  0  0  0  0
 74 28  1  0  0  0  0
 74 46  1  0  0  0  0
 75 29  1  0  0  0  0
 75 47  1  0  0  0  0
 76 30  1  0  0  0  0
 76 48  1  0  0  0  0
 77 31  1  0  0  0  0
 77 49  1  0  0  0  0
 78 45  1  0  0  0  0
 78 48  1  0  0  0  0
M  CHG  1  70   1
M  END
> <DATABASE_ID>
HMDB0041156

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+

> <INCHI_KEY>
DYGVXLHJKPMICV-XVNBXDOJSA-O

> <FORMULA>
C49H59O29

> <MOLECULAR_WEIGHT>
1111.9754

> <EXACT_MASS>
1111.314200926

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
107.67543807772051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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>
0.23

> <JCHEM_LOGP>
-3.895300000000002

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9915012328523565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648189894228786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477945325615

> <JCHEM_POLAR_SURFACE_AREA>
466.42000000000024

> <JCHEM_REFRACTIVITY>
260.97140000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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 HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)

HMDB0041156
     RDKit          3D
Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside
137144  0  0  0  0  0  0  0  0999 V2000
    7.6023    3.8920    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    2.7482   -0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274    1.6192   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    1.3880   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    0.2021   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.1267   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.7262   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.2758   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.0411   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -0.9538   -1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.7075   -1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -2.0856   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -1.1463   -0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.6361    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.6045    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.2757    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    1.3159    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    2.3167    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    3.3389    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    3.3780   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    4.2963   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8144    4.5569   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2059    5.7975   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    6.9276   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534    8.1626   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5889    6.0443   -2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    6.7840   -2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230    4.7655   -3.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6569    4.1786   -3.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    3.9024   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    4.0237   -2.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    4.3215    2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360    4.2368    3.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    5.2161    4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    3.2287    3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    2.2152    3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    1.2716    3.5767 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3397    0.2924    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.7232    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.3832    4.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -1.4176    5.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -2.7203    5.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -3.7329    5.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -3.0740    4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.4155    3.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.0602    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -2.3731   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -3.2936   -0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -4.0722   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0693   -6.1325    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -6.8664    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -6.2656    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5391   -7.9517    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -6.2204   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859   -5.9230    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798   -4.8871   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -5.0160   -2.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -2.5970   -2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.3800   -2.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -3.2367   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -4.3020   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -0.8396   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004   -0.6010   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    0.5783   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793    0.8156   -0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9580   -0.0161   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339    0.2719    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    1.4800   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    2.1015    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    2.2954    1.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6270    1.1725   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.6107   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7942    0.3892   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    0.1041   -2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897    1.1811   -3.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5715    2.1899   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.1036   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.7014   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.7353   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.3132   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 47 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
  5 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 70 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 66  3  1  0
 77 68  1  0
 62 12  1  0
 38 16  1  0
 46 39  1  0
 58 49  1  0
 36 18  1  0
 30 21  1  0
  1 79  1  0
  1 80  1  0
  1 81  1  0
  4 82  1  0
  6 83  1  0
  7 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 14 88  1  0
 17 89  1  0
 21 90  1  0
 23 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 26 95  1  0
 27 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 31100  1  0
 32101  1  0
 34102  1  0
 35103  1  0
 40104  1  0
 41105  1  0
 43106  1  0
 45107  1  0
 46108  1  0
 47109  1  0
 49110  1  0
 51111  1  0
 52112  1  0
 52113  1  0
 53114  1  0
 54115  1  0
 55116  1  0
 56117  1  0
 57118  1  0
 58119  1  0
 59120  1  0
 60121  1  0
 61122  1  0
 62123  1  0
 63124  1  0
 64125  1  0
 65126  1  0
 68127  1  0
 70128  1  0
 71129  1  0
 71130  1  0
 72131  1  0
 73132  1  0
 74133  1  0
 75134  1  0
 76135  1  0
 77136  1  0
 78137  1  0
M  CHG  1  37   1
M  END
Download

PDB for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 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       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   4.620   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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   71  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   68                                                            
CONECT    2    6   17                                                       
CONECT    3    7   17                                                       
CONECT    4    5   18                                                       
CONECT    5    4   21                                                       
CONECT    6    2   23                                                       
CONECT    7    3   32                                                       
CONECT    8   17   26                                                       
CONECT    9   18   22                                                       
CONECT   10   19   24                                                       
CONECT   11   19   25                                                       
CONECT   12   20   27                                                       
CONECT   13   28   50                                                       
CONECT   14   29   51                                                       
CONECT   15   30   52                                                       
CONECT   16   31   69                                                       
CONECT   17    2    3    8                                                  
CONECT   18    4    9   44                                                  
CONECT   19   10   11   53                                                  
CONECT   20   12   24   25                                                  
CONECT   21    5   22   54                                                  
CONECT   22    9   21   55                                                  
CONECT   23    6   26   71                                                  
CONECT   24   10   20   70                                                  
CONECT   25   11   20   72                                                  
CONECT   26    8   23   68                                                  
CONECT   27   12   44   73                                                  
CONECT   28   13   33   74                                                  
CONECT   29   14   34   75                                                  
CONECT   30   15   35   76                                                  
CONECT   31   16   36   77                                                  
CONECT   32    7   56   69                                                  
CONECT   33   28   37   57                                                  
CONECT   34   29   38   58                                                  
CONECT   35   30   39   59                                                  
CONECT   36   31   40   60                                                  
CONECT   37   33   41   61                                                  
CONECT   38   34   42   62                                                  
CONECT   39   35   43   63                                                  
CONECT   40   36   45   64                                                  
CONECT   41   37   46   65                                                  
CONECT   42   38   47   66                                                  
CONECT   43   39   48   67                                                  
CONECT   44   18   27   70                                                  
CONECT   45   40   49   78                                                  
CONECT   46   41   71   74                                                  
CONECT   47   42   72   75                                                  
CONECT   48   43   76   78                                                  
CONECT   49   45   73   77                                                  
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43                                                            
CONECT   68    1   26                                                       
CONECT   69   16   32                                                       
CONECT   70   24   44                                                       
CONECT   71   23   46                                                       
CONECT   72   25   47                                                       
CONECT   73   27   49                                                       
CONECT   74   28   46                                                       
CONECT   75   29   47                                                       
CONECT   76   30   48                                                       
CONECT   77   31   49                                                       
CONECT   78   45   48                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END
Download

3D PDB for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)

COMPND    HMDB0041156
HETATM    1  C1  UNL     1       7.602   3.892   0.440  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.209   2.748  -0.097  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.627   1.619  -0.473  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.273   1.388  -0.521  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.762   0.202  -0.918  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.350  -0.127  -1.110  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.342   0.726  -0.909  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.941   0.276  -1.156  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.975   1.041  -0.964  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.671  -0.954  -1.603  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.636  -1.707  -1.970  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.506  -2.086  -1.109  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.342  -1.146  -0.619  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.460  -1.636   0.109  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.109  -0.605   0.600  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.556   0.276   1.473  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.339   1.316   0.915  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.858   2.317   1.728  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.636   3.339   1.163  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.900   3.378  -0.163  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.470   4.296  -0.990  1.00  0.00           C  
HETATM   22  O7  UNL     1      -7.814   4.557  -0.569  1.00  0.00           O  
HETATM   23  C16 UNL     1      -8.206   5.798  -1.117  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.888   6.928  -0.161  1.00  0.00           C  
HETATM   25  O8  UNL     1      -8.253   8.163  -0.612  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.589   6.044  -2.452  1.00  0.00           C  
HETATM   27  O9  UNL     1      -6.420   6.784  -2.440  1.00  0.00           O  
HETATM   28  C19 UNL     1      -7.423   4.766  -3.231  1.00  0.00           C  
HETATM   29  O10 UNL     1      -8.657   4.179  -3.395  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.458   3.902  -2.408  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.200   4.024  -2.966  1.00  0.00           O  
HETATM   32  C21 UNL     1      -6.130   4.321   2.027  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.836   4.237   3.361  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.323   5.216   4.248  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.078   3.229   3.888  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.560   2.215   3.046  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.841   1.272   3.577  1.00  0.00           O1+
HETATM   38  C25 UNL     1      -3.340   0.292   2.800  1.00  0.00           C  
HETATM   39  C26 UNL     1      -2.567  -0.723   3.545  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.680  -0.383   4.536  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.194  -1.418   5.320  1.00  0.00           C  
HETATM   42  C29 UNL     1      -1.558  -2.720   5.143  1.00  0.00           C  
HETATM   43  O14 UNL     1      -1.036  -3.733   5.966  1.00  0.00           O  
HETATM   44  C30 UNL     1      -2.453  -3.074   4.144  1.00  0.00           C  
HETATM   45  O15 UNL     1      -2.840  -4.415   3.957  1.00  0.00           O  
HETATM   46  C31 UNL     1      -2.935  -2.060   3.365  1.00  0.00           C  
HETATM   47  C32 UNL     1      -3.405  -2.373  -0.927  1.00  0.00           C  
HETATM   48  O16 UNL     1      -4.107  -3.294  -0.481  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.964  -4.072  -0.016  1.00  0.00           C  
HETATM   50  O17 UNL     1      -4.596  -4.950   1.011  1.00  0.00           O  
HETATM   51  C34 UNL     1      -4.069  -6.132   0.583  1.00  0.00           C  
HETATM   52  C35 UNL     1      -3.154  -6.866   1.476  1.00  0.00           C  
HETATM   53  O18 UNL     1      -1.947  -6.266   1.786  1.00  0.00           O  
HETATM   54  C36 UNL     1      -5.047  -7.068  -0.105  1.00  0.00           C  
HETATM   55  O19 UNL     1      -5.539  -7.952   0.827  1.00  0.00           O  
HETATM   56  C37 UNL     1      -6.143  -6.220  -0.651  1.00  0.00           C  
HETATM   57  O20 UNL     1      -7.086  -5.923   0.373  1.00  0.00           O  
HETATM   58  C38 UNL     1      -5.680  -4.887  -1.135  1.00  0.00           C  
HETATM   59  O21 UNL     1      -4.864  -5.016  -2.226  1.00  0.00           O  
HETATM   60  C39 UNL     1      -2.596  -2.597  -2.188  1.00  0.00           C  
HETATM   61  O22 UNL     1      -2.240  -1.380  -2.824  1.00  0.00           O  
HETATM   62  C40 UNL     1      -1.274  -3.237  -1.790  1.00  0.00           C  
HETATM   63  O23 UNL     1      -1.392  -4.302  -0.970  1.00  0.00           O  
HETATM   64  C41 UNL     1       6.646  -0.840  -1.289  1.00  0.00           C  
HETATM   65  C42 UNL     1       8.000  -0.601  -1.233  1.00  0.00           C  
HETATM   66  C43 UNL     1       8.538   0.578  -0.844  1.00  0.00           C  
HETATM   67  O24 UNL     1       9.879   0.816  -0.781  1.00  0.00           O  
HETATM   68  C44 UNL     1      10.958  -0.016  -0.930  1.00  0.00           C  
HETATM   69  O25 UNL     1      11.834   0.272   0.152  1.00  0.00           O  
HETATM   70  C45 UNL     1      12.481   1.480  -0.096  1.00  0.00           C  
HETATM   71  C46 UNL     1      12.948   2.102   1.192  1.00  0.00           C  
HETATM   72  O26 UNL     1      11.807   2.295   2.000  1.00  0.00           O  
HETATM   73  C47 UNL     1      13.627   1.173  -1.048  1.00  0.00           C  
HETATM   74  O27 UNL     1      14.656   0.611  -0.302  1.00  0.00           O  
HETATM   75  C48 UNL     1      13.177   0.134  -2.035  1.00  0.00           C  
HETATM   76  O28 UNL     1      13.794   0.389  -3.263  1.00  0.00           O  
HETATM   77  C49 UNL     1      11.694   0.104  -2.235  1.00  0.00           C  
HETATM   78  O29 UNL     1      11.290   1.181  -3.024  1.00  0.00           O  
HETATM   79  H1  UNL     1       7.343   4.633  -0.369  1.00  0.00           H  
HETATM   80  H2  UNL     1       6.655   3.623   0.942  1.00  0.00           H  
HETATM   81  H3  UNL     1       8.336   4.377   1.162  1.00  0.00           H  
HETATM   82  H4  UNL     1       5.571   2.190  -0.217  1.00  0.00           H  
HETATM   83  H5  UNL     1       4.067  -1.104  -1.419  1.00  0.00           H  
HETATM   84  H6  UNL     1       3.581   1.701  -0.567  1.00  0.00           H  
HETATM   85  H7  UNL     1       1.095  -2.735  -2.281  1.00  0.00           H  
HETATM   86  H8  UNL     1       0.259  -1.313  -2.978  1.00  0.00           H  
HETATM   87  H9  UNL     1      -0.045  -2.592  -0.196  1.00  0.00           H  
HETATM   88  H10 UNL     1      -2.005  -2.380   0.779  1.00  0.00           H  
HETATM   89  H11 UNL     1      -4.551   1.361  -0.140  1.00  0.00           H  
HETATM   90  H12 UNL     1      -5.935   5.280  -0.789  1.00  0.00           H  
HETATM   91  H13 UNL     1      -9.305   5.753  -1.224  1.00  0.00           H  
HETATM   92  H14 UNL     1      -8.416   6.758   0.815  1.00  0.00           H  
HETATM   93  H15 UNL     1      -6.805   6.926   0.114  1.00  0.00           H  
HETATM   94  H16 UNL     1      -8.129   8.872   0.071  1.00  0.00           H  
HETATM   95  H17 UNL     1      -8.327   6.672  -3.053  1.00  0.00           H  
HETATM   96  H18 UNL     1      -6.443   7.628  -1.970  1.00  0.00           H  
HETATM   97  H19 UNL     1      -7.004   4.981  -4.225  1.00  0.00           H  
HETATM   98  H20 UNL     1      -9.044   3.776  -2.601  1.00  0.00           H  
HETATM   99  H21 UNL     1      -6.758   2.826  -2.564  1.00  0.00           H  
HETATM  100  H22 UNL     1      -5.101   3.456  -3.799  1.00  0.00           H  
HETATM  101  H23 UNL     1      -6.728   5.106   1.620  1.00  0.00           H  
HETATM  102  H24 UNL     1      -5.788   6.023   4.438  1.00  0.00           H  
HETATM  103  H25 UNL     1      -4.839   3.129   4.937  1.00  0.00           H  
HETATM  104  H26 UNL     1      -1.365   0.634   4.695  1.00  0.00           H  
HETATM  105  H27 UNL     1      -0.490  -1.174   6.109  1.00  0.00           H  
HETATM  106  H28 UNL     1      -0.378  -3.415   6.700  1.00  0.00           H  
HETATM  107  H29 UNL     1      -2.478  -5.127   4.564  1.00  0.00           H  
HETATM  108  H30 UNL     1      -3.631  -2.276   2.596  1.00  0.00           H  
HETATM  109  H31 UNL     1      -4.073  -1.462  -1.167  1.00  0.00           H  
HETATM  110  H32 UNL     1      -5.930  -3.575   0.426  1.00  0.00           H  
HETATM  111  H33 UNL     1      -3.409  -5.816  -0.309  1.00  0.00           H  
HETATM  112  H34 UNL     1      -3.647  -6.999   2.505  1.00  0.00           H  
HETATM  113  H35 UNL     1      -2.905  -7.889   1.042  1.00  0.00           H  
HETATM  114  H36 UNL     1      -1.276  -6.930   2.168  1.00  0.00           H  
HETATM  115  H37 UNL     1      -4.515  -7.636  -0.925  1.00  0.00           H  
HETATM  116  H38 UNL     1      -5.628  -8.866   0.494  1.00  0.00           H  
HETATM  117  H39 UNL     1      -6.690  -6.787  -1.407  1.00  0.00           H  
HETATM  118  H40 UNL     1      -7.757  -5.328  -0.080  1.00  0.00           H  
HETATM  119  H41 UNL     1      -6.565  -4.271  -1.509  1.00  0.00           H  
HETATM  120  H42 UNL     1      -5.083  -5.731  -2.856  1.00  0.00           H  
HETATM  121  H43 UNL     1      -3.060  -3.187  -2.959  1.00  0.00           H  
HETATM  122  H44 UNL     1      -3.011  -0.893  -3.157  1.00  0.00           H  
HETATM  123  H45 UNL     1      -0.696  -3.521  -2.684  1.00  0.00           H  
HETATM  124  H46 UNL     1      -0.900  -4.258  -0.112  1.00  0.00           H  
HETATM  125  H47 UNL     1       6.305  -1.811  -1.614  1.00  0.00           H  
HETATM  126  H48 UNL     1       8.665  -1.425  -1.538  1.00  0.00           H  
HETATM  127  H49 UNL     1      10.623  -1.068  -0.821  1.00  0.00           H  
HETATM  128  H50 UNL     1      11.796   2.200  -0.598  1.00  0.00           H  
HETATM  129  H51 UNL     1      13.435   3.102   1.041  1.00  0.00           H  
HETATM  130  H52 UNL     1      13.580   1.396   1.754  1.00  0.00           H  
HETATM  131  H53 UNL     1      11.571   1.470   2.469  1.00  0.00           H  
HETATM  132  H54 UNL     1      13.947   2.106  -1.569  1.00  0.00           H  
HETATM  133  H55 UNL     1      14.346   0.045   0.451  1.00  0.00           H  
HETATM  134  H56 UNL     1      13.500  -0.890  -1.727  1.00  0.00           H  
HETATM  135  H57 UNL     1      13.538   1.300  -3.623  1.00  0.00           H  
HETATM  136  H58 UNL     1      11.487  -0.824  -2.835  1.00  0.00           H  
HETATM  137  H59 UNL     1      10.853   0.865  -3.865  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   82
CONECT    5    6   64   64
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   85   86
CONECT   12   13   62   87
CONECT   13   14
CONECT   14   15   47   88
CONECT   15   16
CONECT   16   17   17   38
CONECT   17   18   89
CONECT   18   19   19   36
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   90
CONECT   22   23
CONECT   23   24   26   91
CONECT   24   25   92   93
CONECT   25   94
CONECT   26   27   28   95
CONECT   27   96
CONECT   28   29   30   97
CONECT   29   98
CONECT   30   31   99
CONECT   31  100
CONECT   32   33   33  101
CONECT   33   34   35
CONECT   34  102
CONECT   35   36   36  103
CONECT   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41  104
CONECT   41   42   42  105
CONECT   42   43   44
CONECT   43  106
CONECT   44   45   46   46
CONECT   45  107
CONECT   46  108
CONECT   47   48   60  109
CONECT   48   49
CONECT   49   50   58  110
CONECT   50   51
CONECT   51   52   54  111
CONECT   52   53  112  113
CONECT   53  114
CONECT   54   55   56  115
CONECT   55  116
CONECT   56   57   58  117
CONECT   57  118
CONECT   58   59  119
CONECT   59  120
CONECT   60   61   62  121
CONECT   61  122
CONECT   62   63  123
CONECT   63  124
CONECT   64   65  125
CONECT   65   66   66  126
CONECT   66   67
CONECT   67   68
CONECT   68   69   77  127
CONECT   69   70
CONECT   70   71   73  128
CONECT   71   72  129  130
CONECT   72  131
CONECT   73   74   75  132
CONECT   74  133
CONECT   75   76   77  134
CONECT   76  135
CONECT   77   78  136
CONECT   78  137
END
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SMILES for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1
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INCHI for HMDB0041156 (Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside)

InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cyanidin 3-[6''-(4-glucosylferulyl)-sophoroside]-5-glucosideHMDB
Chemical FormulaC49H59O29
Average Molecular Weight1111.9754
Monoisotopic Molecular Weight1111.314200926
IUPAC Name3-{[4,5-dihydroxy-6-({[(2E)-3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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-{[4,5-dihydroxy-6-({[(2E)-3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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 Number107500-83-4
SMILES
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1
InChI Identifier
InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+
InChI KeyDYGVXLHJKPMICV-XVNBXDOJSA-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 or derivatives
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Catechol
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility1.06 g/LALOGPS
logP0.23ALOGPS
logP-3.9ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area466.42 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity260.97 m³·mol⁻¹ChemAxon
Polarizability107.68 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]+342.65230932474
DeepCCS[M-H]-340.92930932474
DeepCCS[M-2H]-375.26530932474
DeepCCS[M+Na]+348.98130932474
AllCCS[M+H]+295.632859911
AllCCS[M+H-H2O]+296.532859911
AllCCS[M+NH4]+294.732859911
AllCCS[M+Na]+294.432859911
AllCCS[M-H]-278.232859911
AllCCS[M+Na-2H]-283.732859911
AllCCS[M+HCOO]-289.732859911

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, 2022.3.18 minutes32390414
Predicted by Siyang on May 30, 202214.7892 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.08 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid469.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1584.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid246.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid236.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid114.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid466.3 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 Acid481.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1284.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid929.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid368.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1347.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid310.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid387.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate631.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA680.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water397.4 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-(4-glucosylferuloyl)sophoroside] 5-glucoside 10V, Positive-QTOFsplash10-000b-3020900508-3ea2bf7b6960f1d5747e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside 20V, Positive-QTOFsplash10-000i-1150710903-683b2430e29b773940f22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside 40V, Positive-QTOFsplash10-000i-0480710901-310d9b0050a82ed3ec562017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside 10V, Positive-QTOFsplash10-01ox-9603000005-fad7b182f9e3467badae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside 20V, Positive-QTOFsplash10-0ikm-8700010609-617ceac89720a9d5b8bf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside 40V, Positive-QTOFsplash10-01pk-2910100107-4bca583e93558fa4399c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021045
KNApSAcK IDC00006848
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753046
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.. .