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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:56:43 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035006

Secondary Accession Numbers

HMDB35006

Metabolite Identification

Common Name

Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside

Description

Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside.

Structure

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

  Mrv0541 05061308112D          

 68 74  0  0  0  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.0013    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
    2.8579   -2.4750    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
   -3.5724   -1.2375    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
   -3.5724    1.2375    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 16  3  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  8  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 29  2  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 30  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 19  2  0  0  0  0
 48 28  2  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 38  1  0  0  0  0
 57 39  1  0  0  0  0
 58 40  1  0  0  0  0
 59 41  1  0  0  0  0
 60  1  1  0  0  0  0
 60 23  1  0  0  0  0
 61  2  1  0  0  0  0
 61 24  1  0  0  0  0
 62 15  1  0  0  0  0
 62 28  1  0  0  0  0
 63 18  1  0  0  0  0
 63 43  1  0  0  0  0
 64 20  1  0  0  0  0
 64 21  1  0  0  0  0
 65 25  1  0  0  0  0
 65 42  1  0  0  0  0
 66 22  1  0  0  0  0
 66 44  1  0  0  0  0
 67 26  1  0  0  0  0
 67 43  1  0  0  0  0
 68 27  1  0  0  0  0
 68 44  1  0  0  0  0
M  END

HMDB0035006
     RDKit          3D
Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside
118124  0  0  0  0  0  0  0  0999 V2000
  -11.5485    7.3819    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0810    6.3542    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6141    5.3393    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    4.5798    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    3.4844    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366    2.8986    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972    1.9452    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.0631    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    0.2300   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.8163    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.1619    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -1.5948    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.0271    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -2.8601    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -2.3891    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.7619    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -1.6208    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.6725    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.7546    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -0.7524    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    0.3388    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.4707    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.6132    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    2.6350    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996    3.8139    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.9794   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656    3.8798    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0975    4.8503    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850    4.6510    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436    4.6582    2.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121    6.2820    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4037    7.0247   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    6.4128   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441    7.6399   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.2864   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769    5.5355   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    1.5385   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.3849   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.9776   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -3.0108   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -4.1177   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -2.8997    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -4.0370   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -5.1267   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -3.8796    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -5.1307    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -5.9736    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -7.2150    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -7.1927    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -8.5100    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -8.0712    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -8.8358    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -7.2773   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -7.8584   -2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -5.8402   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -5.1511   -2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -2.7437   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.4679   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.0258   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -2.6018   -2.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.5011   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -3.6142   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7609    3.1463   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8805    3.8566   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6304    3.6128   -1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5461    2.6570   -2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539    4.9130   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3513    5.6935   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7144    7.3302    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4101    8.3535    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1939    7.6149    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9580    4.7973    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1700    3.2631    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0755    1.6688   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -0.0979   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    0.2174    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -1.6367    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -3.8627    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.7235    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    1.4039    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    3.5017    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9675    3.1742   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545    4.7032   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    3.7446    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159    5.4842    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670    3.8709    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    6.6632    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9700    7.0129   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068    6.3324    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308112D          

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M  END
> <DATABASE_ID>
HMDB0035006

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+

> <INCHI_KEY>
VZEIFXYQETXOPW-FPYGCLRLSA-N

> <FORMULA>
C44H50O24

> <MOLECULAR_WEIGHT>
962.8534

> <EXACT_MASS>
962.269202528

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
93.64266068590683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-2.171785093

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.313770289968932

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.054192379716774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126466522789

> <JCHEM_POLAR_SURFACE_AREA>
380.20000000000016

> <JCHEM_REFRACTIVITY>
224.79600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035006
     RDKit          3D
Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside
118124  0  0  0  0  0  0  0  0999 V2000
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  -10.6141    5.3393    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    4.5798    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    3.4844    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366    2.8986    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972    1.9452    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.0631    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    0.2300   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.8163    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.1619    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -1.5948    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.0271    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
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HETATM   62  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   60                                                            
CONECT    2   61                                                            
CONECT    3    8   16                                                       
CONECT    4    6   17                                                       
CONECT    5    7   17                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8    3   28                                                       
CONECT    9   16   23                                                       
CONECT   10   16   24                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   25   45                                                       
CONECT   14   26   46                                                       
CONECT   15   27   62                                                       
CONECT   16    3    9   10                                                  
CONECT   17    4    5   20                                                  
CONECT   18    6    7   63                                                  
CONECT   19   11   29   47                                                  
CONECT   20   11   17   64                                                  
CONECT   21   12   29   64                                                  
CONECT   22   12   30   66                                                  
CONECT   23    9   31   60                                                  
CONECT   24   10   31   61                                                  
CONECT   25   13   32   65                                                  
CONECT   26   14   33   67                                                  
CONECT   27   15   34   68                                                  
CONECT   28    8   48   62                                                  
CONECT   29   19   21   35                                                  
CONECT   30   22   35   42                                                  
CONECT   31   23   24   49                                                  
CONECT   32   25   36   50                                                  
CONECT   33   26   37   51                                                  
CONECT   34   27   38   52                                                  
CONECT   35   29   30   53                                                  
CONECT   36   32   39   54                                                  
CONECT   37   33   40   55                                                  
CONECT   38   34   41   56                                                  
CONECT   39   36   42   57                                                  
CONECT   40   37   43   58                                                  
CONECT   41   38   44   59                                                  
CONECT   42   30   39   65                                                  
CONECT   43   40   63   67                                                  
CONECT   44   41   66   68                                                  
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   19                                                            
CONECT   48   28                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   41                                                            
CONECT   60    1   23                                                       
CONECT   61    2   24                                                       
CONECT   62   15   28                                                       
CONECT   63   18   43                                                       
CONECT   64   20   21                                                       
CONECT   65   25   42                                                       
CONECT   66   22   44                                                       
CONECT   67   26   43                                                       
CONECT   68   27   44                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

COMPND    HMDB0035006
HETATM    1  C1  UNL     1     -11.549   7.382   2.408  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.081   6.354   1.790  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.614   5.339   1.184  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.509   4.580   1.571  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.076   3.484   0.822  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.737   2.899   1.157  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.197   1.945   0.495  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.163   1.063   0.248  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.423   0.230  -0.767  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.899   0.816   0.747  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.078  -0.162   0.139  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.181  -1.595   0.487  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.115  -2.027   1.235  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.160  -2.860   0.736  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.875  -2.389   1.101  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.373  -2.762   0.760  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.255  -1.621   0.957  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.571  -1.673   0.676  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.465  -0.755   0.743  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.714  -0.752   0.453  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.612   0.339   0.542  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.222   1.471   1.221  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.978   2.613   1.226  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.186   2.635   0.517  1.00  0.00           C  
HETATM   25  O7  UNL     1       7.900   3.814   0.533  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.986   3.979  -0.340  1.00  0.00           C  
HETATM   27  O8  UNL     1      10.166   3.880   0.280  1.00  0.00           O  
HETATM   28  C20 UNL     1      11.098   4.850   0.271  1.00  0.00           C  
HETATM   29  C21 UNL     1      12.085   4.651   1.448  1.00  0.00           C  
HETATM   30  O9  UNL     1      11.344   4.658   2.625  1.00  0.00           O  
HETATM   31  C22 UNL     1      10.612   6.282   0.256  1.00  0.00           C  
HETATM   32  O10 UNL     1      11.404   7.025  -0.641  1.00  0.00           O  
HETATM   33  C23 UNL     1       9.184   6.413  -0.139  1.00  0.00           C  
HETATM   34  O11 UNL     1       9.044   7.640  -0.798  1.00  0.00           O  
HETATM   35  C24 UNL     1       8.866   5.286  -1.091  1.00  0.00           C  
HETATM   36  O12 UNL     1       7.577   5.536  -1.565  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.595   1.539  -0.150  1.00  0.00           C  
HETATM   38  C26 UNL     1       6.808   0.385  -0.139  1.00  0.00           C  
HETATM   39  C27 UNL     1       5.272  -1.978  -0.035  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.391  -3.011  -0.141  1.00  0.00           C  
HETATM   41  O13 UNL     1       4.861  -4.118  -0.575  1.00  0.00           O  
HETATM   42  C29 UNL     1       3.071  -2.900   0.193  1.00  0.00           C  
HETATM   43  C30 UNL     1       2.264  -4.037  -0.004  1.00  0.00           C  
HETATM   44  O14 UNL     1       2.884  -5.127  -0.438  1.00  0.00           O  
HETATM   45  C31 UNL     1       0.893  -3.880   0.306  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.088  -5.131   0.222  1.00  0.00           C  
HETATM   47  O15 UNL     1       0.600  -5.974   1.289  1.00  0.00           O  
HETATM   48  C33 UNL     1      -0.003  -7.215   1.304  1.00  0.00           C  
HETATM   49  C34 UNL     1      -1.490  -7.193   1.572  1.00  0.00           C  
HETATM   50  O16 UNL     1      -1.985  -8.510   1.495  1.00  0.00           O  
HETATM   51  C35 UNL     1       0.318  -8.071   0.115  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.463  -8.836   0.373  1.00  0.00           O  
HETATM   53  C36 UNL     1       0.540  -7.277  -1.119  1.00  0.00           C  
HETATM   54  O18 UNL     1      -0.311  -7.858  -2.143  1.00  0.00           O  
HETATM   55  C37 UNL     1       0.274  -5.840  -1.086  1.00  0.00           C  
HETATM   56  O19 UNL     1       0.991  -5.151  -2.061  1.00  0.00           O  
HETATM   57  C38 UNL     1      -2.120  -2.744  -0.817  1.00  0.00           C  
HETATM   58  O20 UNL     1      -1.676  -1.468  -1.104  1.00  0.00           O  
HETATM   59  C39 UNL     1      -3.422  -3.026  -1.407  1.00  0.00           C  
HETATM   60  O21 UNL     1      -3.532  -2.602  -2.750  1.00  0.00           O  
HETATM   61  C40 UNL     1      -4.589  -2.501  -0.618  1.00  0.00           C  
HETATM   62  O22 UNL     1      -5.364  -3.614  -0.114  1.00  0.00           O  
HETATM   63  C41 UNL     1      -9.761   3.146  -0.307  1.00  0.00           C  
HETATM   64  C42 UNL     1     -10.881   3.857  -0.757  1.00  0.00           C  
HETATM   65  O23 UNL     1     -11.630   3.613  -1.851  1.00  0.00           O  
HETATM   66  C43 UNL     1     -11.546   2.657  -2.838  1.00  0.00           C  
HETATM   67  C44 UNL     1     -11.254   4.913  -0.000  1.00  0.00           C  
HETATM   68  O24 UNL     1     -12.351   5.694  -0.370  1.00  0.00           O  
HETATM   69  H1  UNL     1     -12.714   7.330   2.511  1.00  0.00           H  
HETATM   70  H2  UNL     1     -11.410   8.353   1.858  1.00  0.00           H  
HETATM   71  H3  UNL     1     -11.194   7.615   3.440  1.00  0.00           H  
HETATM   72  H4  UNL     1      -8.958   4.797   2.442  1.00  0.00           H  
HETATM   73  H5  UNL     1      -7.170   3.263   2.019  1.00  0.00           H  
HETATM   74  H6  UNL     1      -8.076   1.669  -0.342  1.00  0.00           H  
HETATM   75  H7  UNL     1      -4.311  -0.098  -0.991  1.00  0.00           H  
HETATM   76  H8  UNL     1      -3.002   0.217   0.223  1.00  0.00           H  
HETATM   77  H9  UNL     1      -5.071  -1.637   1.225  1.00  0.00           H  
HETATM   78  H10 UNL     1      -2.362  -3.863   1.033  1.00  0.00           H  
HETATM   79  H11 UNL     1       0.852  -0.724   1.357  1.00  0.00           H  
HETATM   80  H12 UNL     1       4.261   1.404   1.737  1.00  0.00           H  
HETATM   81  H13 UNL     1       5.690   3.502   1.759  1.00  0.00           H  
HETATM   82  H14 UNL     1       8.968   3.174  -1.140  1.00  0.00           H  
HETATM   83  H15 UNL     1      11.755   4.703  -0.639  1.00  0.00           H  
HETATM   84  H16 UNL     1      12.684   3.745   1.267  1.00  0.00           H  
HETATM   85  H17 UNL     1      12.816   5.484   1.500  1.00  0.00           H  
HETATM   86  H18 UNL     1      10.767   3.871   2.667  1.00  0.00           H  
HETATM   87  H19 UNL     1      10.771   6.663   1.305  1.00  0.00           H  
HETATM   88  H20 UNL     1      10.970   7.013  -1.556  1.00  0.00           H  
HETATM   89  H21 UNL     1       8.507   6.332   0.752  1.00  0.00           H  
HETATM   90  H22 UNL     1       8.367   8.170  -0.331  1.00  0.00           H  
HETATM   91  H23 UNL     1       9.561   5.299  -1.944  1.00  0.00           H  
HETATM   92  H24 UNL     1       7.187   4.782  -2.030  1.00  0.00           H  
HETATM   93  H25 UNL     1       8.504   1.486  -0.690  1.00  0.00           H  
HETATM   94  H26 UNL     1       7.192  -0.478  -0.690  1.00  0.00           H  
HETATM   95  H27 UNL     1       6.317  -2.066  -0.264  1.00  0.00           H  
HETATM   96  H28 UNL     1       2.930  -6.015  -0.634  1.00  0.00           H  
HETATM   97  H29 UNL     1      -0.944  -5.037   0.490  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.441  -7.724   2.204  1.00  0.00           H  
HETATM   99  H31 UNL     1      -1.718  -6.848   2.638  1.00  0.00           H  
HETATM  100  H32 UNL     1      -2.094  -6.574   0.917  1.00  0.00           H  
HETATM  101  H33 UNL     1      -2.588  -8.598   0.720  1.00  0.00           H  
HETATM  102  H34 UNL     1      -0.551  -8.776  -0.025  1.00  0.00           H  
HETATM  103  H35 UNL     1       2.167  -8.628  -0.304  1.00  0.00           H  
HETATM  104  H36 UNL     1       1.554  -7.485  -1.570  1.00  0.00           H  
HETATM  105  H37 UNL     1       0.096  -7.642  -2.984  1.00  0.00           H  
HETATM  106  H38 UNL     1      -0.838  -5.712  -1.614  1.00  0.00           H  
HETATM  107  H39 UNL     1       0.534  -4.278  -2.304  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.311  -3.419  -1.224  1.00  0.00           H  
HETATM  109  H41 UNL     1      -1.560  -1.325  -2.070  1.00  0.00           H  
HETATM  110  H42 UNL     1      -3.516  -4.160  -1.474  1.00  0.00           H  
HETATM  111  H43 UNL     1      -2.651  -2.794  -3.228  1.00  0.00           H  
HETATM  112  H44 UNL     1      -5.274  -1.980  -1.304  1.00  0.00           H  
HETATM  113  H45 UNL     1      -4.722  -4.379  -0.081  1.00  0.00           H  
HETATM  114  H46 UNL     1      -9.480   2.307  -0.928  1.00  0.00           H  
HETATM  115  H47 UNL     1     -10.573   2.330  -3.167  1.00  0.00           H  
HETATM  116  H48 UNL     1     -12.291   1.838  -2.571  1.00  0.00           H  
HETATM  117  H49 UNL     1     -12.053   3.079  -3.791  1.00  0.00           H  
HETATM  118  H50 UNL     1     -12.842   5.500  -1.233  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6   63   63
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   75   76
CONECT   12   13   61   77
CONECT   13   14
CONECT   14   15   57   78
CONECT   15   16
CONECT   16   17   17   45
CONECT   17   18   79
CONECT   18   19   42   42
CONECT   19   20
CONECT   20   21   39   39
CONECT   21   22   22   38
CONECT   22   23   80
CONECT   23   24   24   81
CONECT   24   25   37
CONECT   25   26
CONECT   26   27   35   82
CONECT   27   28
CONECT   28   29   31   83
CONECT   29   30   84   85
CONECT   30   86
CONECT   31   32   33   87
CONECT   32   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   91
CONECT   36   92
CONECT   37   38   38   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   41   41   42
CONECT   42   43
CONECT   43   44   45   45
CONECT   44   96
CONECT   45   46
CONECT   46   47   55   97
CONECT   47   48
CONECT   48   49   51   98
CONECT   49   50   99  100
CONECT   50  101
CONECT   51   52   53  102
CONECT   52  103
CONECT   53   54   55  104
CONECT   54  105
CONECT   55   56  106
CONECT   56  107
CONECT   57   58   59  108
CONECT   58  109
CONECT   59   60   61  110
CONECT   60  111
CONECT   61   62  112
CONECT   62  113
CONECT   63   64  114
CONECT   64   65   67   67
CONECT   65   66
CONECT   66  115  116  117
CONECT   67   68
CONECT   68  118
END

HMDB0035006
     RDKit          3D
Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside
118124  0  0  0  0  0  0  0  0999 V2000
  -11.5485    7.3819    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0810    6.3542    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6141    5.3393    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    4.5798    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    3.4844    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366    2.8986    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972    1.9452    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.0631    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    0.2300   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.8163    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.1619    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -1.5948    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.0271    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -2.8601    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -2.3891    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.7619    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -1.6208    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.6725    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.7546    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -0.7524    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    0.3388    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.4707    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.6132    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    2.6350    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996    3.8139    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.9794   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656    3.8798    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0975    4.8503    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850    4.6510    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436    4.6582    2.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121    6.2820    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4037    7.0247   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    6.4128   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441    7.6399   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.2864   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769    5.5355   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    1.5385   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.3849   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.9776   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -3.0108   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -4.1177   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -2.8997    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -4.0370   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -5.1267   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -3.8796    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -5.1307    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -5.9736    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -7.2150    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -7.1927    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -8.5100    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -8.0712    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -8.8358    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -7.2773   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -7.8584   -2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -5.8402   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -5.1511   -2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -2.7437   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.4679   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.0258   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -2.6018   -2.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.5011   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7609    3.1463   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8805    3.8566   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6304    3.6128   -1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5461    2.6570   -2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539    4.9130   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8159    5.4842    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670    3.8709    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    6.6632    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9700    7.0129   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3174   -2.0658   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5515   -8.7761   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -8.6282   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -7.4853   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -7.6423   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5345   -4.2781   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -3.4185   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5162   -4.1600   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -2.7937   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -1.9801   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -4.3794   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4801    2.3074   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5727    2.3297   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2907    1.8376   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0526    3.0792   -3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8419    5.5003   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₄

Average Molecular Weight

962.8534

Monoisotopic Molecular Weight

962.269202528

IUPAC Name

[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

212271-13-1

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+

InChI Key

VZEIFXYQETXOPW-FPYGCLRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
M-dimethoxybenzene
Methoxyphenol
Dimethoxybenzene
Anisole
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035006)
Cytoplasm (HMDB: HMDB0035006)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035006)

Source

Exogenous

Exogenous (HMDB: HMDB0035006)

Food

Food (HMDB: HMDB0035006)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0035006)
Poaceae (HMDB: HMDB0035006)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035006)

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	1.04 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	380.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	224.8 m³·mol⁻¹	ChemAxon
Polarizability	93.64 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]+	289.872	30932474
DeepCCS	[M-H]-	288.144	30932474
DeepCCS	[M-2H]-	322.179	30932474
DeepCCS	[M+Na]+	295.954	30932474
AllCCS	[M+H]+	283.0	32859911
AllCCS	[M+H-H2O]+	283.4	32859911
AllCCS	[M+NH4]+	282.6	32859911
AllCCS	[M+Na]+	282.5	32859911
AllCCS	[M-H]-	285.6	32859911
AllCCS	[M+Na-2H]-	291.5	32859911
AllCCS	[M+HCOO]-	297.9	32859911

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 - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 10V, Positive-QTOF	splash10-0032-0030390527-e9be86fd87001f78bddf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 20V, Positive-QTOF	splash10-003r-0210970211-6c8c78f1b38a0377d18b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 40V, Positive-QTOF	splash10-001i-0110930110-55848fa46ed974e95b73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 10V, Negative-QTOF	splash10-074l-0090120316-93696dc1d38ba3a24467	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 20V, Negative-QTOF	splash10-05fu-1290050303-559aaed4fa5a5ed5e8f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 40V, Negative-QTOF	splash10-00di-1170950010-5f504f052669e3bdbde6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 10V, Negative-QTOF	splash10-03di-0000000009-9914efa511fca9985e37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 20V, Negative-QTOF	splash10-03di-0000000009-ae4a80b66c308f690f7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 40V, Negative-QTOF	splash10-00e9-0009005003-c29fc763ad9b2ffabbe1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 10V, Positive-QTOF	splash10-03di-0000000009-24622af02eebc8c0934b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 20V, Positive-QTOF	splash10-03di-0000000009-24622af02eebc8c0934b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 40V, Positive-QTOF	splash10-01q9-0040019006-0d92c54dc40064b133d8	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013610

KNApSAcK ID

Not Available

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

131751648

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

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

Showing metabocard for Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside (HMDB0035006)

MOL for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

3D MOL for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

3D SDF for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

3D-SDF for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

PDB for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

3D PDB for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

SMILES for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

INCHI for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

Structure for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

3D Structure for HMDB0035006 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra