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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:02 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041262

Secondary Accession Numbers

HMDB41262

Metabolite Identification

Common Name

Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside

Description

Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside has been detected, but not quantified in, several different foods, such as red tea, black tea, green tea, alcoholic beverages, and fruits. This could make cyanidin 3-(6''-(e)-p-coumarylsambubioside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside.

Structure

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


  Mrv0541 02241217422D          

 63 69  0  0  0  0            999 V2000
    1.0725   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -5.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -3.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -3.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -3.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.9178    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    3.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    4.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    3.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    4.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    5.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 51  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 60  2  0  0  0  0
 58 59  2  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
M  CHG  1  23   1
M  END

HMDB0041262
     RDKit          3D
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside
108114  0  0  0  0  0  0  0  0999 V2000
    3.5294    5.1416   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    4.0419   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    4.1907    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    3.2143    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    3.4591    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.4358    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048    2.6158    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046    3.8657    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685    4.0316    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    4.8469    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    4.6454    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    2.9246    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.7999   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.3554    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.0922   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.1979   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.4614   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.4257   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.0601   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.0899   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    0.5809   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    1.0650    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.5209    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    0.6068    2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    1.1851    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    0.2293    4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.8876    4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732    1.6733    4.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    0.5848    3.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    2.7687    3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957    2.6497    2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    2.8720    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.7324    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    0.5511   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902    0.0849   -2.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    0.0915   -3.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.3812   -3.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3779   -2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.8181   -3.6284 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0084   -0.8711   -3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.3694   -4.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.7725   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -2.1202   -4.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.0770   -6.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.4288   -7.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -1.6794   -6.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.6302   -7.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.3465   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.2635    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.5075   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.4013    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -4.5566    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -5.2744    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -5.8165    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -6.9832    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -4.7689    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -4.0028    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.8775    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -4.6164   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.9728   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -1.2340    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.4734   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.8383   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    5.1679    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    2.2614    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    1.4446    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656    1.8395    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6811    3.8576    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146    5.8403    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489    5.4857    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    3.1409   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    3.4836    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.1286    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.3033    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.3683   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    1.7961    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.0555    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.7508    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -0.0955    4.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.3018    5.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    1.9720    5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.1024    3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737    3.7345    3.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.6743    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    3.3175    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    4.5913    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    0.9184   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510    0.8961   -3.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -0.7340   -4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8192   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -2.4362   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -2.3768   -8.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3676    0.2823   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 59104  1  0
 60105  1  0
 61106  1  0
 62107  1  0
 63108  1  0
M  CHG  1  39   1
M  END


  Mrv0541 02241217422D          

 63 69  0  0  0  0            999 V2000
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 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
HMDB0041262

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1

> <INCHI_KEY>
JSYDBTWJIIAZPU-UHFFFAOYSA-O

> <FORMULA>
C41H45O22

> <MOLECULAR_WEIGHT>
889.7828

> <EXACT_MASS>
889.240248124

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
86.926949196739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-0.30680000000000174

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.975606266665731

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.64741993644012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
357.81

> <JCHEM_REFRACTIVITY>
216.40130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041262
     RDKit          3D
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside
108114  0  0  0  0  0  0  0  0999 V2000
    3.5294    5.1416   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    4.0419   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    4.1907    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    3.2143    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    3.4591    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.4358    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048    2.6158    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046    3.8657    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685    4.0316    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    4.8469    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    4.6454    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    2.9246    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.7999   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.3554    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.0922   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.1979   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.4614   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.4257   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.0601   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.0899   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    0.5809   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    1.0650    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.5209    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    0.6068    2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    1.1851    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    0.2293    4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.8876    4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732    1.6733    4.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    0.5848    3.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    2.7687    3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957    2.6497    2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    2.8720    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.7324    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    0.5511   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902    0.0849   -2.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    0.0915   -3.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.3812   -3.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3779   -2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.8181   -3.6284 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0084   -0.8711   -3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.3694   -4.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.7725   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -2.1202   -4.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.0770   -6.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.4288   -7.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -1.6794   -6.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.6302   -7.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.3465   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.2635    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.5075   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.4013    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -4.5566    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -5.2744    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -5.8165    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -6.9832    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -4.7689    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -4.0028    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.8775    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -4.6164   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.9728   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -1.2340    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.4734   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.8383   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    5.1679    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    2.2614    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    1.4446    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656    1.8395    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6811    3.8576    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146    5.8403    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489    5.4857    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    3.1409   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    3.4836    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.1286    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.3033    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.3683   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    1.7961    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.0555    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.7508    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -0.0955    4.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.3018    5.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    1.9720    5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.1024    3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737    3.7345    3.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.6743    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    3.3175    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    4.5913    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    0.9184   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510    0.8961   -3.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -0.7340   -4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8192   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -2.4362   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -2.3768   -8.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -1.4328   -8.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.0292   -5.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -1.3236    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.9447    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -6.1969    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.7496    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -6.0984    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -7.1794    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -5.3054    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -4.3387    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -3.0344    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -5.3381   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.5704   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.0895    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    0.5943   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.2823   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 16 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 11  5  1  0
 62 14  1  0
 40 18  1  0
 48 41  1  0
 58 51  1  0
 38 20  1  0
 32 23  1  0
  3 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 16 74  1  0
 19 75  1  0
 23 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 42 90  1  0
 43 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 51 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  0
 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 59104  1  0
 60105  1  0
 61106  1  0
 62107  1  0
 63108  1  0
M  CHG  1  39   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.002  -4.236   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.002  -2.696   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.667  -1.926   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.667   1.926   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.001  -0.386   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.335   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.670  -0.386   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.002   0.384   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.334 -11.165   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.334  -9.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.002  -8.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -7.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -6.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.669  -7.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.669  -8.853   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.001  -9.626   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.000  -7.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.666  -6.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.334  -7.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.999  -6.543   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.667  -7.313   0.000  0.00  0.00           O+1
HETATM   24  C   UNK     0       0.667  -6.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.667  -5.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667  -4.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.999  -5.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.334  -4.233   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.666  -5.003   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.334  -2.693   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.666  -1.924   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.666  -0.384   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.334   0.386   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.000  -2.693   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.335  -1.924   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.667  -2.693   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.002  -1.924   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.667   0.386   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.335  -0.384   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.000   0.386   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.000   1.926   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.002   1.923   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.002   0.386   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.334  -0.386   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.334  -1.926   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.669  -2.696   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.001  -1.926   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.335  -2.696   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.670  -1.926   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.002  -2.696   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.669   0.384   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.335  -4.236   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.334   1.926   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.999   2.696   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.999   4.236   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.334   5.006   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.334   6.546   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.999   7.316   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.999   8.856   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.666   7.316   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.666   8.856   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.334   9.625   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.334  11.165   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5   54                                                       
CONECT    7    8   47                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   14   23   25                                                  
CONECT   25    1   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   22   26   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   20   28                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   35   38   40                                                  
CONECT   40   32   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43    4   42   44                                                  
CONECT   44   43   45   51                                                  
CONECT   45    2   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47    7   46   48                                                  
CONECT   48   47   49   52                                                  
CONECT   49    9   48   50                                                  
CONECT   50   49                                                            
CONECT   51   44                                                            
CONECT   52   48                                                            
CONECT   53   54                                                            
CONECT   54    6   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   62                                                       
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   59   61   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0041262
HETATM    1  O1  UNL     1       3.529   5.142  -0.342  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.146   4.042  -0.009  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.556   4.191   0.185  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.407   3.214   0.542  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.816   3.459   0.710  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.653   2.436   1.160  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.005   2.616   1.325  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.605   3.866   1.045  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.968   4.032   1.222  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.793   4.847   0.610  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.407   4.645   0.443  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.402   2.925   0.106  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.023   2.800  -0.103  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.644   1.355   0.152  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.352   1.092  -0.102  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.018  -0.198  -0.183  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.538  -0.461  -1.455  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.800  -0.426  -1.948  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.816   0.060  -1.126  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.118   0.090  -1.628  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.131   0.581  -0.807  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.029   1.065   0.407  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.283   1.521   1.406  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.071   0.607   2.434  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.886   1.185   3.670  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.334   0.229   4.681  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.150  -0.888   4.899  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.273   1.673   4.112  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.119   0.585   3.959  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.641   2.769   3.154  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.996   2.650   2.831  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.768   2.872   1.962  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.694   3.732   2.137  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.439   0.551  -1.414  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.590   0.085  -2.665  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.916   0.092  -3.187  1.00  0.00           O  
HETATM   37  C25 UNL     1      -5.567  -0.381  -3.446  1.00  0.00           C  
HETATM   38  C26 UNL     1      -4.264  -0.378  -2.901  1.00  0.00           C  
HETATM   39  O13 UNL     1      -3.286  -0.818  -3.628  1.00  0.00           O1+
HETATM   40  C27 UNL     1      -2.008  -0.871  -3.217  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.036  -1.369  -4.174  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.258  -1.773  -3.902  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.116  -2.120  -4.947  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.716  -2.077  -6.272  1.00  0.00           C  
HETATM   45  O14 UNL     1       1.597  -2.429  -7.292  1.00  0.00           O  
HETATM   46  C32 UNL     1      -0.562  -1.679  -6.562  1.00  0.00           C  
HETATM   47  O15 UNL     1      -0.942  -1.630  -7.902  1.00  0.00           O  
HETATM   48  C33 UNL     1      -1.385  -1.347  -5.544  1.00  0.00           C  
HETATM   49  C34 UNL     1       0.982  -1.263   0.221  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.594  -2.507  -0.280  1.00  0.00           O  
HETATM   51  C35 UNL     1       0.315  -3.401   0.750  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.108  -4.557   0.627  1.00  0.00           O  
HETATM   53  C36 UNL     1       1.047  -5.274   1.799  1.00  0.00           C  
HETATM   54  C37 UNL     1      -0.345  -5.816   2.058  1.00  0.00           C  
HETATM   55  O18 UNL     1      -0.545  -6.983   1.340  1.00  0.00           O  
HETATM   56  C38 UNL     1      -1.404  -4.769   1.834  1.00  0.00           C  
HETATM   57  O19 UNL     1      -1.480  -4.003   2.991  1.00  0.00           O  
HETATM   58  C39 UNL     1      -1.134  -3.878   0.669  1.00  0.00           C  
HETATM   59  O20 UNL     1      -1.237  -4.616  -0.506  1.00  0.00           O  
HETATM   60  C40 UNL     1       2.374  -0.973  -0.264  1.00  0.00           C  
HETATM   61  O21 UNL     1       3.355  -1.234   0.675  1.00  0.00           O  
HETATM   62  C41 UNL     1       2.523   0.473  -0.696  1.00  0.00           C  
HETATM   63  O22 UNL     1       3.847   0.838  -0.644  1.00  0.00           O  
HETATM   64  H1  UNL     1       6.014   5.168   0.052  1.00  0.00           H  
HETATM   65  H2  UNL     1       5.927   2.261   0.684  1.00  0.00           H  
HETATM   66  H3  UNL     1       8.244   1.445   1.398  1.00  0.00           H  
HETATM   67  H4  UNL     1      10.666   1.840   1.669  1.00  0.00           H  
HETATM   68  H5  UNL     1      12.681   3.858   0.558  1.00  0.00           H  
HETATM   69  H6  UNL     1      10.215   5.840   0.374  1.00  0.00           H  
HETATM   70  H7  UNL     1       7.849   5.486   0.097  1.00  0.00           H  
HETATM   71  H8  UNL     1       1.778   3.141  -1.116  1.00  0.00           H  
HETATM   72  H9  UNL     1       1.438   3.484   0.576  1.00  0.00           H  
HETATM   73  H10 UNL     1       1.902   1.129   1.238  1.00  0.00           H  
HETATM   74  H11 UNL     1      -0.894  -0.303   0.552  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.623   0.368  -0.131  1.00  0.00           H  
HETATM   76  H13 UNL     1      -3.225   1.796   1.060  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.182   2.056   3.650  1.00  0.00           H  
HETATM   78  H15 UNL     1      -3.298   0.751   5.675  1.00  0.00           H  
HETATM   79  H16 UNL     1      -2.315  -0.096   4.389  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.906  -1.302   5.763  1.00  0.00           H  
HETATM   81  H18 UNL     1      -5.259   1.972   5.179  1.00  0.00           H  
HETATM   82  H19 UNL     1      -5.717  -0.102   3.351  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.574   3.735   3.700  1.00  0.00           H  
HETATM   84  H21 UNL     1      -7.254   1.674   2.789  1.00  0.00           H  
HETATM   85  H22 UNL     1      -5.398   3.318   1.146  1.00  0.00           H  
HETATM   86  H23 UNL     1      -3.903   4.591   1.728  1.00  0.00           H  
HETATM   87  H24 UNL     1      -7.229   0.918  -0.800  1.00  0.00           H  
HETATM   88  H25 UNL     1      -8.251   0.896  -3.692  1.00  0.00           H  
HETATM   89  H26 UNL     1      -5.725  -0.734  -4.437  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.582  -1.819  -2.900  1.00  0.00           H  
HETATM   91  H28 UNL     1       2.142  -2.436  -4.764  1.00  0.00           H  
HETATM   92  H29 UNL     1       1.230  -2.377  -8.240  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.845  -1.433  -8.246  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.413  -1.029  -5.785  1.00  0.00           H  
HETATM   95  H32 UNL     1       0.985  -1.324   1.313  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.482  -2.945   1.740  1.00  0.00           H  
HETATM   97  H34 UNL     1       1.682  -6.197   1.616  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.461  -4.750   2.659  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.380  -6.098   3.146  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.262  -7.179   0.801  1.00  0.00           H  
HETATM  101  H38 UNL     1      -2.345  -5.305   1.653  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.866  -4.339   3.717  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.858  -3.034   0.713  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.584  -5.338  -0.520  1.00  0.00           H  
HETATM  105  H42 UNL     1       2.597  -1.570  -1.163  1.00  0.00           H  
HETATM  106  H43 UNL     1       3.012  -1.089   1.596  1.00  0.00           H  
HETATM  107  H44 UNL     1       2.198   0.594  -1.750  1.00  0.00           H  
HETATM  108  H45 UNL     1       4.368   0.282  -0.012  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   64
CONECT    4    5   65
CONECT    5    6    6   11
CONECT    6    7   66
CONECT    7    8    8   67
CONECT    8    9   10
CONECT    9   68
CONECT   10   11   11   69
CONECT   11   70
CONECT   12   13
CONECT   13   14   71   72
CONECT   14   15   62   73
CONECT   15   16
CONECT   16   17   49   74
CONECT   17   18
CONECT   18   19   19   40
CONECT   19   20   75
CONECT   20   21   21   38
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   76
CONECT   24   25
CONECT   25   26   28   77
CONECT   26   27   78   79
CONECT   27   80
CONECT   28   29   30   81
CONECT   29   82
CONECT   30   31   32   83
CONECT   31   84
CONECT   32   33   85
CONECT   33   86
CONECT   34   35   35   87
CONECT   35   36   37
CONECT   36   88
CONECT   37   38   38   89
CONECT   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42   48
CONECT   42   43   90
CONECT   43   44   44   91
CONECT   44   45   46
CONECT   45   92
CONECT   46   47   48   48
CONECT   47   93
CONECT   48   94
CONECT   49   50   60   95
CONECT   50   51
CONECT   51   52   58   96
CONECT   52   53
CONECT   53   54   97   98
CONECT   54   55   56   99
CONECT   55  100
CONECT   56   57   58  101
CONECT   57  102
CONECT   58   59  103
CONECT   59  104
CONECT   60   61   62  105
CONECT   61  106
CONECT   62   63  107
CONECT   63  108
END

HMDB0041262
     RDKit          3D
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside
108114  0  0  0  0  0  0  0  0999 V2000
    3.5294    5.1416   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    4.0419   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    4.1907    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    3.2143    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    3.4591    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.4358    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048    2.6158    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046    3.8657    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685    4.0316    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    4.8469    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    4.6454    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    2.9246    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.7999   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.3554    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.0922   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.1979   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.4614   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.4257   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.0601   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.0899   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    0.5809   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    1.0650    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.5209    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    0.6068    2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    1.1851    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    0.2293    4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.8876    4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732    1.6733    4.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    0.5848    3.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    2.7687    3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957    2.6497    2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    2.8720    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    3.7324    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    0.5511   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902    0.0849   -2.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    0.0915   -3.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.3812   -3.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3779   -2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.8181   -3.6284 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0084   -0.8711   -3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.3694   -4.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.7725   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -2.1202   -4.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.0770   -6.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.4288   -7.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -1.6794   -6.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.6302   -7.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.3465   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.2635    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.5075   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.4013    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -4.5566    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -5.2744    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -5.8165    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -6.9832    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -4.7689    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -4.0028    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.8775    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -4.6164   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.9728   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -1.2340    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.4734   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.8383   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    5.1679    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    2.2614    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    1.4446    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656    1.8395    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6811    3.8576    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146    5.8403    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489    5.4857    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    3.1409   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    3.4836    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.1286    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.3033    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.3683   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    1.7961    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.0555    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.7508    5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -0.0955    4.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.3018    5.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    1.9720    5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.1024    3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737    3.7345    3.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.6743    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    3.3175    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    4.5913    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    0.9184   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510    0.8961   -3.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -0.7340   -4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8192   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -2.4362   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -2.3768   -8.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -1.4328   -8.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.0292   -5.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -1.3236    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.9447    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -6.1969    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.7496    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -6.0984    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -7.1794    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -5.3054    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -4.3387    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -3.0344    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -5.3381   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.5704   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.0895    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    0.5943   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.2823   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 16 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 11  5  1  0
 62 14  1  0
 40 18  1  0
 48 41  1  0
 58 51  1  0
 38 20  1  0
 32 23  1  0
  3 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 16 74  1  0
 19 75  1  0
 23 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 42 90  1  0
 43 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 51 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  0
 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 59104  1  0
 60105  1  0
 61106  1  0
 62107  1  0
 63108  1  0
M  CHG  1  39   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₄₁H₄₅O₂₂

Average Molecular Weight

889.7828

Monoisotopic Molecular Weight

889.240248124

IUPAC Name

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

Traditional Name

CAS Registry Number

163060-00-2

SMILES

OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1

InChI Key

JSYDBTWJIIAZPU-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
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
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041262)
Cytoplasm (HMDB: HMDB0041262)

Source

Exogenous

Exogenous (HMDB: HMDB0041262)

Food

Tea

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	1.39	ALOGPS
logP	-0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	216.4 m³·mol⁻¹	ChemAxon
Polarizability	86.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	282.39	30932474
DeepCCS	[M-H]-	280.495	30932474
DeepCCS	[M-2H]-	314.38	30932474
DeepCCS	[M+Na]+	288.329	30932474
AllCCS	[M+H]+	271.9	32859911
AllCCS	[M+H-H2O]+	272.2	32859911
AllCCS	[M+NH4]+	271.6	32859911
AllCCS	[M+Na]+	271.5	32859911
AllCCS	[M-H]-	260.7	32859911
AllCCS	[M+Na-2H]-	265.5	32859911
AllCCS	[M+HCOO]-	270.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.34 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6442 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	327.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1767.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	400.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	441.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	967.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	812.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	447.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1227.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	459.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	254.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside	OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	8391.4	Standard polar	33892256
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside	OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	6798.8	Standard non polar	33892256
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside	OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	8262.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside 10V, Positive-QTOF	splash10-0002-0230930720-6c03a7c09ac36aab67b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside 20V, Positive-QTOF	splash10-000b-0490870410-9724d0e4e077d587ca0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside 40V, Positive-QTOF	splash10-000b-0590540000-1055fd8e1a229a3130e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside 10V, Positive-QTOF	splash10-052b-0600420930-2a17d624cbecb6db0a43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside 20V, Positive-QTOF	splash10-052s-0141351930-6e253eb6f7380eb44c32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside 40V, Positive-QTOF	splash10-014r-0910220510-635772a357de058b1c3f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021172

KNApSAcK ID

C00006836

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976961

PDB ID

Not Available

ChEBI ID

191557

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside (HMDB0041262)

MOL for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

3D MOL for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

3D SDF for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

3D-SDF for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

PDB for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

3D PDB for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

SMILES for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

INCHI for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

Structure for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

3D Structure for HMDB0041262 (Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra