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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:26:35 UTC

Update Date

2021-09-24 03:26:35 UTC

HMDB ID

HMDB0303635

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside]

Description

{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on {[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium.

Structure

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

  Mrv1533007151515372D          

 81 87  0  0  1  0            999 V2000
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    0.0000    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
    1.4289    5.7750    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
   -0.7145    8.6625    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
    1.4289    0.0000    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
    7.8592    2.0625    0.0000 C   0  0  2  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
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    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
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  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
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    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
   -2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    0.0000    3.3000    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
    7.1447   -0.0000    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
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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  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    4.5375    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
    8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
 16  3  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 24 11  2  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  2  0  0  0  0
 27 12  1  0  0  0  0
 28 14  1  1  0  0  0
 29 15  1  6  0  0  0
  6 30  1  4  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 32 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  2  0  0  0  0
 40 36  1  0  0  0  0
 41 38  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44 18  1  0  0  0  0
 45 20  1  0  0  0  0
 46 21  2  0  0  0  0
 47 22  1  0  0  0  0
 23 48  1  1  0  0  0
 49 30  1  0  0  0  0
 31 50  1  1  0  0  0
 51 32  1  0  0  0  0
 33 52  1  6  0  0  0
 34 53  1  6  0  0  0
 35 54  1  6  0  0  0
 36 55  1  1  0  0  0
 37 56  1  1  0  0  0
 38 57  1  6  0  0  0
 58  1  1  0  0  0  0
 58 25  1  0  0  0  0
 59  2  1  0  0  0  0
 59 26  1  0  0  0  0
 60 14  1  4  0  0  0
 60 30  2  0  0  0  0
 61 13  1  0  0  0  0
 61 42  1  0  0  0  0
 62 15  1  0  0  0  0
 41 62  1  1  0  0  0
 63 24  1  0  0  0  0
 63 39  1  0  0  0  0
 64 27  1  0  0  0  0
 43 64  1  6  0  0  0
 65 28  1  0  0  0  0
 65 41  1  0  0  0  0
 66 29  1  0  0  0  0
 66 43  1  0  0  0  0
 40 67  1  1  0  0  0
 42 67  1  6  0  0  0
 23 68  1  6  0  0  0
 28 69  1  6  0  0  0
 29 70  1  1  0  0  0
 31 71  1  1  0  0  0
 33 72  1  1  0  0  0
 34 73  1  1  0  0  0
 35 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  6  0  0  0
 38 77  1  1  0  0  0
 40 78  1  6  0  0  0
 41 79  1  6  0  0  0
 42 80  1  1  0  0  0
 43 81  1  1  0  0  0
M  CHG  1  60   1
M  END

HMDB0303635
     RDKit          3D
Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside]
116122  0  0  0  0  0  0  0  0999 V2000
   12.9269    4.5870   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2049    3.6677   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655    2.7959   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    3.0836   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    2.1853    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    2.5778    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.0530    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    0.7827    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -0.3670    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.7171    1.0205 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.1146   -0.4952    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.9749    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0940   -0.0804    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.6163   -0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0084   -0.1702   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.2361   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.0627   -1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8390   -0.1124   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.6166    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8357    0.4413    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    1.5301    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    1.8634    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    2.9826    2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    3.3336    3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    2.5950    2.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    4.4848    3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    5.2783    4.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    6.4459    4.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    4.9559    3.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    3.8171    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    3.4597    2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    2.3566    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889    2.0925    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    3.1302    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442    2.9221    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7710    1.6697    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1195    1.4254    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.6347    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3122   -0.6423    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    0.8640    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2899   -0.9197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8986   -2.6548   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -3.1057   -0.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4380   -3.8462    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -4.9671    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -5.9081   -0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0319   -6.4499   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -5.1386   -2.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1934   -4.6625   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -3.9827   -2.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7698   -4.5252   -1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.7712   -2.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7850    0.5340   -2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.8279   -2.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3929    0.3900   -2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.4028   -2.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419   -0.5781   -3.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -1.4205   -2.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0560   -1.2767   -3.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -1.2490   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6168   -2.4917   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    0.9830    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    0.6203    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.5561    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.7210    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918    1.5533   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523    1.2795   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  10   1
M  END

  Mrv1533007151515372D          

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M  CHG  1  60   1
M  END
> <DATABASE_ID>
HMDB0303635

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

> <INCHI_KEY>
LWQKGKRDBZVYNE-DBWHLQOESA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.84

> <EXACT_MASS>
949.260828878

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4836206935179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-8.398636506354151

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.53970523937246

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9715212200925842

> <JCHEM_PKA_STRONGEST_BASIC>
2.545556335476087

> <JCHEM_POLAR_SURFACE_AREA>
397.27000000000015

> <JCHEM_REFRACTIVITY>
237.2952000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303635
     RDKit          3D
Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside]
116122  0  0  0  0  0  0  0  0999 V2000
   12.9269    4.5870   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2049    3.6677   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655    2.7959   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    3.0836   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    2.1853    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    2.5778    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.0530    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    0.7827    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -0.3670    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.7171    1.0205 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.1146   -0.4952    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.9749    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0940   -0.0804    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.6163   -0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0084   -0.1702   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.2361   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.0627   -1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8390   -0.1124   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.6166    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8357    0.4413    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    1.5301    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    1.8634    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    2.9826    2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    3.3336    3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    2.5950    2.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    4.4848    3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    5.2783    4.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    6.4459    4.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    4.9559    3.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    3.8171    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    3.4597    2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    2.3566    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889    2.0925    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    3.1302    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442    2.9221    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7710    1.6697    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1195    1.4254    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.6347    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3122   -0.6423    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    0.8640    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2899   -0.9197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8986   -2.6548   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -3.1057   -0.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4380   -3.8462    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -4.9671    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -5.9081   -0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0319   -6.4499   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -5.1386   -2.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1934   -4.6625   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -3.9827   -2.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7698   -4.5252   -1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.7712   -2.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7850    0.5340   -2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.8279   -2.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3929    0.3900   -2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.4028   -2.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419   -0.5781   -3.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -1.4205   -2.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0560   -1.2767   -3.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -1.2490   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6168   -2.4917   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    0.9830    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    0.6203    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.5561    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.7210    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918    1.5533   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523    1.2795   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6928    5.0663   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299    4.3013   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547    5.5057   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6549    4.0502   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    3.7216    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    2.8492    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164   -0.8675    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -1.2915    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.5009    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -1.9398    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.7392   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -2.0520   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -1.7178    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -2.1047   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -1.3672    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.2295    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    4.7996    4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    7.0342    5.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    5.5564    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7027    4.1262    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655    3.7210    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4539    0.5164    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7107   -1.4362    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -0.0160    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -0.9236   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.2793   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -5.5102    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -4.6814    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -6.7328   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198   -6.2500   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -5.7562   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -5.4259   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247   -3.4274   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5062   -3.8878   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.4622   -3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    0.8669   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -1.6157   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    1.1113   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.6069   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2563   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -2.4580   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.5446   -3.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.4859   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -2.3983   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    0.2300    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -1.8131    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9268   -2.5287    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -2.1136    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4879    0.3979    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  5 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 63 66  2  0
 66 67  1  0
 66  3  1  0
 60 12  1  0
 54 17  1  0
 32 21  2  0
 40 33  1  0
 50 43  1  0
 30 23  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  6 72  1  0
  7 73  1  0
  9 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  1
 14 78  1  1
 16 79  1  0
 16 80  1  0
 17 81  1  1
 19 82  1  1
 22 83  1  0
 26 84  1  0
 28 85  1  0
 29 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  1
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 45 94  1  0
 45 95  1  0
 46 96  1  1
 47 97  1  0
 48 98  1  6
 49 99  1  0
 50100  1  6
 51101  1  0
 52102  1  6
 53103  1  0
 54104  1  6
 55105  1  0
 56106  1  1
 57107  1  0
 58108  1  1
 59109  1  0
 60110  1  6
 61111  1  0
 62112  1  0
 65113  1  0
 65114  1  0
 65115  1  0
 67116  1  0
M  CHG  1  10   1
M  END

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   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      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   3.850   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      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  18.480   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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335  18.480   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+1
HETATM   61  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      16.004   3.080   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
CONECT    1   58                                                            
CONECT    2   59                                                            
CONECT    3    6   16                                                       
CONECT    4    5   17                                                       
CONECT    5    4   20                                                       
CONECT    6    3   30                                                       
CONECT    7   16   25                                                       
CONECT    8   16   26                                                       
CONECT    9   17   22                                                       
CONECT   10   18   21                                                       
CONECT   11   18   24                                                       
CONECT   12   19   27                                                       
CONECT   13   23   61                                                       
CONECT   14   28   60                                                       
CONECT   15   29   62                                                       
CONECT   16    3    7    8                                                  
CONECT   17    4    9   39                                                  
CONECT   18   10   11   44                                                  
CONECT   19   12   21   24                                                  
CONECT   20    5   22   45                                                  
CONECT   21   10   19   46                                                  
CONECT   22    9   20   47                                                  
CONECT   23   13   31   48   68                                             
CONECT   24   11   19   63                                                  
CONECT   25    7   32   58                                                  
CONECT   26    8   32   59                                                  
CONECT   27   12   39   64                                                  
CONECT   28   14   33   65   69                                             
CONECT   29   15   34   66   70                                             
CONECT   30    6   49   60                                                  
CONECT   31   23   37   50   71                                             
CONECT   32   25   26   51                                                  
CONECT   33   28   35   52   72                                             
CONECT   34   29   36   53   73                                             
CONECT   35   33   38   54   74                                             
CONECT   36   34   40   55   75                                             
CONECT   37   31   42   56   76                                             
CONECT   38   35   41   57   77                                             
CONECT   39   17   27   63                                                  
CONECT   40   36   43   67   78                                             
CONECT   41   38   62   65   79                                             
CONECT   42   37   61   67   80                                             
CONECT   43   40   64   66   81                                             
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58    1   25                                                       
CONECT   59    2   26                                                       
CONECT   60   14   30                                                       
CONECT   61   13   42                                                       
CONECT   62   15   41                                                       
CONECT   63   24   39                                                       
CONECT   64   27   43                                                       
CONECT   65   28   41                                                       
CONECT   66   29   43                                                       
CONECT   67   40   42                                                       
CONECT   68   23                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END

COMPND    HMDB0303635
HETATM    1  C1  UNL     1      12.927   4.587  -1.463  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.205   3.668  -0.978  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.365   2.796  -0.492  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.003   3.084  -0.389  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.075   2.185   0.120  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.689   2.578   0.225  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.560   2.053   0.483  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.004   0.783   0.813  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.724  -0.367   0.928  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.717   0.717   1.021  1.00  0.00           O1+
HETATM   11  C8  UNL     1       4.115  -0.495   1.340  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.143  -0.975   0.273  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.094  -0.080   0.060  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.310  -0.616  -0.925  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.008  -0.170  -1.024  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.834  -1.236  -0.853  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.273  -1.063  -1.027  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.839  -0.112  -0.201  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.140  -0.617   0.222  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.836   0.441   0.698  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.691   1.530   1.438  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.401   1.863   1.890  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.191   2.983   2.639  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.909   3.334   3.100  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.925   2.595   2.820  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.785   4.485   3.850  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.867   5.278   4.150  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.711   6.446   4.912  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.131   4.956   3.714  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.356   3.817   2.952  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.499   3.460   2.515  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.734   2.357   1.775  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.089   2.092   1.369  1.00  0.00           C  
HETATM   34  C24 UNL     1      -8.012   3.130   1.413  1.00  0.00           C  
HETATM   35  C25 UNL     1      -9.344   2.922   1.104  1.00  0.00           C  
HETATM   36  C26 UNL     1      -9.771   1.670   0.747  1.00  0.00           C  
HETATM   37  O11 UNL     1     -11.119   1.425   0.426  1.00  0.00           O  
HETATM   38  C27 UNL     1      -8.894   0.635   0.697  1.00  0.00           C  
HETATM   39  O12 UNL     1      -9.312  -0.642   0.340  1.00  0.00           O  
HETATM   40  C28 UNL     1      -7.548   0.864   1.012  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.797  -1.290  -0.920  1.00  0.00           C  
HETATM   42  O13 UNL     1      -4.899  -2.655  -0.886  1.00  0.00           O  
HETATM   43  C30 UNL     1      -6.216  -3.106  -0.910  1.00  0.00           C  
HETATM   44  O14 UNL     1      -6.438  -3.846   0.224  1.00  0.00           O  
HETATM   45  C31 UNL     1      -5.603  -4.967   0.296  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.771  -5.908  -0.849  1.00  0.00           C  
HETATM   47  O15 UNL     1      -7.032  -6.450  -0.935  1.00  0.00           O  
HETATM   48  C33 UNL     1      -5.514  -5.139  -2.136  1.00  0.00           C  
HETATM   49  O16 UNL     1      -4.193  -4.663  -2.132  1.00  0.00           O  
HETATM   50  C34 UNL     1      -6.500  -3.983  -2.119  1.00  0.00           C  
HETATM   51  O17 UNL     1      -7.770  -4.525  -1.908  1.00  0.00           O  
HETATM   52  C35 UNL     1      -4.313  -0.771  -2.289  1.00  0.00           C  
HETATM   53  O18 UNL     1      -4.785   0.534  -2.462  1.00  0.00           O  
HETATM   54  C36 UNL     1      -2.803  -0.828  -2.407  1.00  0.00           C  
HETATM   55  O19 UNL     1      -2.393   0.390  -2.952  1.00  0.00           O  
HETATM   56  C37 UNL     1       2.068  -0.403  -2.243  1.00  0.00           C  
HETATM   57  O20 UNL     1       1.242  -0.578  -3.336  1.00  0.00           O  
HETATM   58  C38 UNL     1       3.184  -1.421  -2.219  1.00  0.00           C  
HETATM   59  O21 UNL     1       4.056  -1.277  -3.301  1.00  0.00           O  
HETATM   60  C39 UNL     1       3.973  -1.249  -0.955  1.00  0.00           C  
HETATM   61  O22 UNL     1       4.617  -2.492  -0.739  1.00  0.00           O  
HETATM   62  C40 UNL     1       9.570   0.983   0.524  1.00  0.00           C  
HETATM   63  C41 UNL     1      10.938   0.620   0.452  1.00  0.00           C  
HETATM   64  O23 UNL     1      11.334  -0.556   0.860  1.00  0.00           O  
HETATM   65  C42 UNL     1      11.618  -1.721   1.281  1.00  0.00           C  
HETATM   66  C43 UNL     1      11.792   1.553  -0.060  1.00  0.00           C  
HETATM   67  O24 UNL     1      13.152   1.279  -0.167  1.00  0.00           O  
HETATM   68  H1  UNL     1      13.693   5.066  -0.743  1.00  0.00           H  
HETATM   69  H2  UNL     1      13.630   4.301  -2.331  1.00  0.00           H  
HETATM   70  H3  UNL     1      12.355   5.506  -1.818  1.00  0.00           H  
HETATM   71  H4  UNL     1       9.655   4.050  -0.729  1.00  0.00           H  
HETATM   72  H5  UNL     1       7.588   3.722   0.035  1.00  0.00           H  
HETATM   73  H6  UNL     1       5.691   2.849   0.431  1.00  0.00           H  
HETATM   74  H7  UNL     1       6.916  -0.867   1.775  1.00  0.00           H  
HETATM   75  H8  UNL     1       4.916  -1.291   1.360  1.00  0.00           H  
HETATM   76  H9  UNL     1       3.664  -0.501   2.362  1.00  0.00           H  
HETATM   77  H10 UNL     1       2.667  -1.940   0.578  1.00  0.00           H  
HETATM   78  H11 UNL     1       1.313  -1.739  -0.758  1.00  0.00           H  
HETATM   79  H12 UNL     1      -0.483  -2.052  -1.561  1.00  0.00           H  
HETATM   80  H13 UNL     1      -0.668  -1.718   0.157  1.00  0.00           H  
HETATM   81  H14 UNL     1      -2.714  -2.105  -0.748  1.00  0.00           H  
HETATM   82  H15 UNL     1      -3.774  -1.367   0.981  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.574   1.230   1.647  1.00  0.00           H  
HETATM   84  H17 UNL     1      -0.829   4.800   4.230  1.00  0.00           H  
HETATM   85  H18 UNL     1      -3.522   7.034   5.131  1.00  0.00           H  
HETATM   86  H19 UNL     1      -5.019   5.556   3.930  1.00  0.00           H  
HETATM   87  H20 UNL     1      -7.703   4.126   1.703  1.00  0.00           H  
HETATM   88  H21 UNL     1     -10.066   3.721   1.133  1.00  0.00           H  
HETATM   89  H22 UNL     1     -11.454   0.516   0.156  1.00  0.00           H  
HETATM   90  H23 UNL     1      -8.711  -1.436   0.312  1.00  0.00           H  
HETATM   91  H24 UNL     1      -6.938  -0.016   0.972  1.00  0.00           H  
HETATM   92  H25 UNL     1      -5.884  -0.924  -0.924  1.00  0.00           H  
HETATM   93  H26 UNL     1      -6.930  -2.279  -0.959  1.00  0.00           H  
HETATM   94  H27 UNL     1      -5.908  -5.510   1.230  1.00  0.00           H  
HETATM   95  H28 UNL     1      -4.542  -4.681   0.361  1.00  0.00           H  
HETATM   96  H29 UNL     1      -5.037  -6.733  -0.714  1.00  0.00           H  
HETATM   97  H30 UNL     1      -7.620  -6.250  -0.169  1.00  0.00           H  
HETATM   98  H31 UNL     1      -5.698  -5.756  -3.018  1.00  0.00           H  
HETATM   99  H32 UNL     1      -3.603  -5.426  -1.834  1.00  0.00           H  
HETATM  100  H33 UNL     1      -6.525  -3.427  -3.073  1.00  0.00           H  
HETATM  101  H34 UNL     1      -8.506  -3.888  -2.063  1.00  0.00           H  
HETATM  102  H35 UNL     1      -4.724  -1.462  -3.035  1.00  0.00           H  
HETATM  103  H36 UNL     1      -4.360   0.867  -3.293  1.00  0.00           H  
HETATM  104  H37 UNL     1      -2.484  -1.616  -3.135  1.00  0.00           H  
HETATM  105  H38 UNL     1      -2.299   1.111  -2.290  1.00  0.00           H  
HETATM  106  H39 UNL     1       2.569   0.607  -2.239  1.00  0.00           H  
HETATM  107  H40 UNL     1       0.330  -0.256  -3.088  1.00  0.00           H  
HETATM  108  H41 UNL     1       2.756  -2.458  -2.181  1.00  0.00           H  
HETATM  109  H42 UNL     1       3.737  -0.545  -3.917  1.00  0.00           H  
HETATM  110  H43 UNL     1       4.777  -0.486  -1.055  1.00  0.00           H  
HETATM  111  H44 UNL     1       5.510  -2.398  -0.345  1.00  0.00           H  
HETATM  112  H45 UNL     1       8.942   0.230   0.945  1.00  0.00           H  
HETATM  113  H46 UNL     1      11.574  -1.813   2.425  1.00  0.00           H  
HETATM  114  H47 UNL     1      10.927  -2.529   0.873  1.00  0.00           H  
HETATM  115  H48 UNL     1      12.632  -2.114   0.958  1.00  0.00           H  
HETATM  116  H49 UNL     1      13.488   0.398   0.140  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   62   62
CONECT    6    7    7   72
CONECT    7    8   73
CONECT    8    9   10   10
CONECT    9   74
CONECT   10   11
CONECT   11   12   75   76
CONECT   12   13   60   77
CONECT   13   14
CONECT   14   15   56   78
CONECT   15   16
CONECT   16   17   79   80
CONECT   17   18   54   81
CONECT   18   19
CONECT   19   20   41   82
CONECT   20   21
CONECT   21   22   32   32
CONECT   22   23   23   83
CONECT   23   24   30
CONECT   24   25   25   26
CONECT   26   27   27   84
CONECT   27   28   29
CONECT   28   85
CONECT   29   30   30   86
CONECT   30   31
CONECT   31   32
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   87
CONECT   35   36   36   88
CONECT   36   37   38
CONECT   37   89
CONECT   38   39   40   40
CONECT   39   90
CONECT   40   91
CONECT   41   42   52   92
CONECT   42   43
CONECT   43   44   50   93
CONECT   44   45
CONECT   45   46   94   95
CONECT   46   47   48   96
CONECT   47   97
CONECT   48   49   50   98
CONECT   49   99
CONECT   50   51  100
CONECT   51  101
CONECT   52   53   54  102
CONECT   53  103
CONECT   54   55  104
CONECT   55  105
CONECT   56   57   58  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61  110
CONECT   61  111
CONECT   62   63  112
CONECT   63   64   66   66
CONECT   64   65
CONECT   65  113  114  115
CONECT   66   67
CONECT   67  116
END

HMDB0303635
     RDKit          3D
Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside]
116122  0  0  0  0  0  0  0  0999 V2000
   12.9269    4.5870   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2049    3.6677   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655    2.7959   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    3.0836   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    2.1853    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    2.5778    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.0530    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    0.7827    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -0.3670    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.7171    1.0205 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.1146   -0.4952    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.9749    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0940   -0.0804    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.6163   -0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0084   -0.1702   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.2361   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.0627   -1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8390   -0.1124   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.6166    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8357    0.4413    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    1.5301    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    1.8634    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    2.9826    2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    3.3336    3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    2.5950    2.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    4.4848    3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    5.2783    4.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    6.4459    4.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    4.9559    3.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    3.8171    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    3.4597    2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    2.3566    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889    2.0925    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    3.1302    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442    2.9221    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7710    1.6697    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1195    1.4254    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.6347    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3122   -0.6423    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    0.8640    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2899   -0.9197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8986   -2.6548   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -3.1057   -0.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4380   -3.8462    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -4.9671    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -5.9081   -0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0319   -6.4499   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -5.1386   -2.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1934   -4.6625   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -3.9827   -2.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7698   -4.5252   -1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.7712   -2.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7850    0.5340   -2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.8279   -2.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3929    0.3900   -2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.4028   -2.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419   -0.5781   -3.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -1.4205   -2.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0560   -1.2767   -3.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -1.2490   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6168   -2.4917   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    0.9830    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    0.6203    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.5561    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.7210    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918    1.5533   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523    1.2795   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6928    5.0663   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299    4.3013   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547    5.5057   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6549    4.0502   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    3.7216    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    2.8492    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164   -0.8675    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -1.2915    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.5009    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -1.9398    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.7392   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -2.0520   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -1.7178    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -2.1047   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -1.3672    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.2295    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    4.7996    4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    7.0342    5.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    5.5564    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7027    4.1262    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655    3.7210    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4539    0.5164    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7107   -1.4362    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -0.0160    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -0.9236   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.2793   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -5.5102    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -4.6814    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -6.7328   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198   -6.2500   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -5.7562   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -5.4259   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247   -3.4274   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5062   -3.8878   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.4622   -3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    0.8669   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -1.6157   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    1.1113   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.6069   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2563   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -2.4580   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.5446   -3.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.4859   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -2.3983   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    0.2300    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -1.8131    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9268   -2.5287    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -2.1136    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4879    0.3979    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  5 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 63 66  2  0
 66 67  1  0
 66  3  1  0
 60 12  1  0
 54 17  1  0
 32 21  2  0
 40 33  1  0
 50 43  1  0
 30 23  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  6 72  1  0
  7 73  1  0
  9 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  1
 14 78  1  1
 16 79  1  0
 16 80  1  0
 17 81  1  1
 19 82  1  1
 22 83  1  0
 26 84  1  0
 28 85  1  0
 29 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  1
 43 93  1  1
 45 94  1  0
 45 95  1  0
 46 96  1  1
 47 97  1  0
 48 98  1  6
 49 99  1  0
 50100  1  6
 51101  1  0
 52102  1  6
 53103  1  0
 54104  1  6
 55105  1  0
 56106  1  1
 57107  1  0
 58108  1  1
 59109  1  0
 60110  1  6
 61111  1  0
 62112  1  0
 65113  1  0
 65114  1  0
 65115  1  0
 67116  1  0
M  CHG  1  10   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₄₉O₂₄

Average Molecular Weight

949.84

Monoisotopic Molecular Weight

949.260828878

IUPAC Name

Traditional Name

{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

InChI Key

LWQKGKRDBZVYNE-DBWHLQOESA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pentose monosaccharide
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303635)

Wild celery (FooDB: FOOD00015)

Herb

Fennel (FooDB: FOOD00082)

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
logP	1.24	ALOGPS
logP	-8.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	397.27 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	237.3 m³·mol⁻¹	ChemAxon
Polarizability	89.48 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
AllCCS	[M+H]+	281.388	32859911
AllCCS	[M+H-H2O]+	281.874	32859911
AllCCS	[M+Na]+	280.737	32859911
AllCCS	[M+NH4]+	280.889	32859911
AllCCS	[M-H]-	271.294	32859911
AllCCS	[M+Na-2H]-	276.566	32859911
AllCCS	[M+HCOO]-	282.36	32859911
DeepCCS	[M+H]+	266.755	30932474
DeepCCS	[M-H]-	265.102	30932474
DeepCCS	[M-2H]-	299.137	30932474
DeepCCS	[M+Na]+	272.912	30932474

Predicted Kovats Retention Indices

Not Available

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-(6-sinapylglucosyl)-2-xylosylgalactoside] 10V, Positive-QTOF	splash10-0udi-0200000009-d6cc53f96d3852d5d5bb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] 20V, Positive-QTOF	splash10-0a59-0400000009-1002f2f2369b7ad2f5e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] 40V, Positive-QTOF	splash10-05ai-8920000114-c5cbc4a44c72deed29e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] 10V, Negative-QTOF	splash10-0002-2400000009-619c37c50753a8a50c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] 20V, Negative-QTOF	splash10-000t-1900000002-306777eeb51539295762	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] 40V, Negative-QTOF	splash10-0006-9300000000-8e71c8f93d68919bea98	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB017156

KNApSAcK ID

C00054530

Chemspider ID

32698526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] (HMDB0303635)

MOL for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

3D MOL for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

3D SDF for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

3D-SDF for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

PDB for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

3D PDB for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

SMILES for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

INCHI for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

Structure for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

3D Structure for HMDB0303635 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra