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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:08:27 UTC

Update Date

2021-09-23 04:08:27 UTC

HMDB ID

HMDB0301978

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside

Description

Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside can be found in cucumber, which makes isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 10251204572D          

 64 70  0  0  1  0            999 V2000
   -0.9257   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -0.5569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2425   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4851   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -0.5569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3399   -1.7832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9257   -1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -1.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7576   -0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -2.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -1.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -2.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6339   -3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -3.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6317   -3.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2161   -3.8335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4899   -2.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -4.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3415   -4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -4.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -5.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -5.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -7.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -7.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -7.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393  -10.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -6.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -5.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -5.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.9381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5251    1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2345    0.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9405    1.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2312    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2363   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -0.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 20 24  2  0  0  0  0
 29 30  1  0  0  0  0
 32 13  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 38 41  1  6  0  0  0
 39 42  1  0  0  0  0
 36 38  1  0  0  0  0
 52 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 54 31  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 57 61  1  1  0  0  0
 58 62  1  1  0  0  0
 60 63  1  6  0  0  0
 61 64  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

HMDB0301978
     RDKit          3D
Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside
110116  0  0  0  0  0  0  0  0999 V2000
    7.0159   -1.7787   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837   -1.5675   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -1.6368   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   -1.4219   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -1.4722   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998   -1.2200   -2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9524   -1.2495   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4215   -1.5241   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7562   -1.5533   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622   -1.7713    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922   -1.7429   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -1.2973   -2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -1.1992   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -0.0086   -2.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3326   -0.0656   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    0.8907   -0.5920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1513    0.6873    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.9751    1.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0165   -0.2697    1.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5825   -0.2741    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.3625    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -2.3369    2.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.4953    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.5629    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.7381    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    0.1385   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -0.0773   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924   -1.1803    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595   -1.4113    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047   -0.5385   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8701   -0.7298   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6396   -1.7544    0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5398   -2.1687   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8263   -1.6964   -0.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6296   -1.9818   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0723   -1.3634   -2.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352   -0.2151   -0.2924 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9350    0.4554   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2957   -0.1023    1.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6818    1.1425    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3012   -1.1682    1.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9202   -2.2054    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    0.5515   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779    0.7652   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.2228   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.4045   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    2.4106   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.4911    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    0.6371    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    1.7139   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.7374    2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.0675    3.6078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6284    0.4208    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.2819    5.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.3246    3.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1976    1.0140    3.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    1.9795    2.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906    2.7244    2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408    2.1756   -0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6013    3.2842   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.4281   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0181    3.1480   -1.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    1.2676   -2.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5163    1.5051   -4.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -1.8658    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9352   -1.1985   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379   -1.0083   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861   -1.0529   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2339   -0.7074   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7564   -1.9911    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -1.9494    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.0197   -4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738   -2.0902   -2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -0.0874   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.1445   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.4127    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -1.1173    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -3.1297    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.3363    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0696   -2.2991    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9867   -2.5707    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2793   -2.2057    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6189   -3.0965   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6583   -1.6662   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2948   -0.8441   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9199    0.2234   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8110    0.9882   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1695   -0.2189    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3886    1.7781    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4928   -0.7450    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64110  1  0
M  END


  Mrv0541 10251204572D          

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 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301978

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1

> <INCHI_KEY>
QYVCMCHTBHFWCZ-RGXJHXSYSA-N

> <FORMULA>
C42H46O22

> <MOLECULAR_WEIGHT>
902.8014

> <EXACT_MASS>
902.248073156

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
87.41871620779003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-1.3592101140000012

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.777550329615119

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197612680303548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347

> <JCHEM_POLAR_SURFACE_AREA>
361.74000000000007

> <JCHEM_REFRACTIVITY>
212.13850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301978
     RDKit          3D
Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside
110116  0  0  0  0  0  0  0  0999 V2000
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    9.3015   -1.6368   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   -1.4219   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -1.4722   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998   -1.2200   -2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9524   -1.2495   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5704    1.2444   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    1.6470   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 25-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.728  -0.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.048  -1.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.453  -1.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.779   1.307   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.368  -0.274   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.048  -2.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.906  -0.255   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.453  -2.570   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.453   2.098   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.118   2.040   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.688  -1.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.368  -3.329   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.728  -3.329   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.906   1.307   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.264  -1.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.688  -2.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.014  -0.274   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.362  -4.852   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.270   2.091   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.628  -0.268   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.257  -2.595   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.014  -3.329   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.334  -1.039   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.635   1.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.967   2.085   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.967   3.628   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.300   1.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.306   4.406   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.633   2.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.633   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.978   4.387   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.728  -4.870   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.050  -5.631   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.408  -5.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.046  -7.157   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.403  -7.156   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.915  -4.868   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.725  -7.918   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.371  -7.924   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.920  -7.911   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.724  -9.449   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.367  -9.450   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.367 -14.073   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.701 -14.844   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.701 -16.385   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.367 -17.155   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.032 -16.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.032 -14.844   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.367 -18.696   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.367 -12.532   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.701 -11.762   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.701 -10.221   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.036  -9.450   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.314   3.618   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.314   2.092   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.632   4.382   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.638   1.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.956   3.624   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.632   5.908   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.956   2.098   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.641  -0.197   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.271   4.394   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.283   1.335   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.965  -0.955   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12   13                                                  
CONECT    7    3   14   15                                                  
CONECT    8    3                                                            
CONECT    9    4   14                                                       
CONECT   10    4                                                            
CONECT   11    5   16   17                                                  
CONECT   12    6   18   16                                                  
CONECT   13    6   32                                                       
CONECT   14    7   19    9                                                  
CONECT   15    7   20   21                                                  
CONECT   16   11   22   12                                                  
CONECT   17   11   23                                                       
CONECT   18   12                                                            
CONECT   19   14   24                                                       
CONECT   20   15   24                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   19   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   30                                                       
CONECT   30   28   31   29                                                  
CONECT   31   30   54                                                       
CONECT   32   13   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32   36   37                                                  
CONECT   35   33   38   39                                                  
CONECT   36   34   40   38                                                  
CONECT   37   34                                                            
CONECT   38   35   41   36                                                  
CONECT   39   35   42                                                       
CONECT   40   36                                                            
CONECT   41   38                                                            
CONECT   42   39   52                                                       
CONECT   43   44   48   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   43   51                                                       
CONECT   51   50   52                                                       
CONECT   52   42   51   53                                                  
CONECT   53   52                                                            
CONECT   54   31   55   56                                                  
CONECT   55   54   57                                                       
CONECT   56   54   58   59                                                  
CONECT   57   55   60   61                                                  
CONECT   58   56   62   60                                                  
CONECT   59   56                                                            
CONECT   60   57   63   58                                                  
CONECT   61   57   64                                                       
CONECT   62   58                                                            
CONECT   63   60                                                            
CONECT   64   61                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0301978
HETATM    1  O1  UNL     1       7.016  -1.779  -0.395  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.884  -1.568  -1.311  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.301  -1.637  -0.887  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.252  -1.422  -1.770  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.639  -1.472  -1.427  1.00  0.00           C  
HETATM    6  C5  UNL     1      12.600  -1.220  -2.413  1.00  0.00           C  
HETATM    7  C6  UNL     1      13.952  -1.249  -2.102  1.00  0.00           C  
HETATM    8  C7  UNL     1      14.421  -1.524  -0.828  1.00  0.00           C  
HETATM    9  O2  UNL     1      15.756  -1.553  -0.518  1.00  0.00           O  
HETATM   10  C8  UNL     1      13.462  -1.771   0.137  1.00  0.00           C  
HETATM   11  C9  UNL     1      12.092  -1.743  -0.171  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.481  -1.297  -2.592  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.176  -1.199  -3.031  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.401  -0.009  -2.444  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.333  -0.066  -1.093  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.485   0.891  -0.592  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.151   0.687   0.727  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.804   0.975   1.060  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.016  -0.270   1.284  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.582  -0.274   0.994  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.133  -1.363   1.539  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.541  -2.337   2.262  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.484  -1.495   1.377  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.206  -0.563   0.667  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.523  -0.738   0.549  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.268   0.139  -0.122  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.704  -0.077  -0.222  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.292  -1.180   0.393  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.659  -1.411   0.366  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.505  -0.539  -0.286  1.00  0.00           C  
HETATM   31  O8  UNL     1      -9.870  -0.730  -0.329  1.00  0.00           O  
HETATM   32  C24 UNL     1     -10.640  -1.754   0.218  1.00  0.00           C  
HETATM   33  O9  UNL     1     -11.540  -2.169  -0.731  1.00  0.00           O  
HETATM   34  C25 UNL     1     -12.826  -1.696  -0.573  1.00  0.00           C  
HETATM   35  C26 UNL     1     -13.630  -1.982  -1.827  1.00  0.00           C  
HETATM   36  O10 UNL     1     -13.072  -1.363  -2.930  1.00  0.00           O  
HETATM   37  C27 UNL     1     -12.735  -0.215  -0.292  1.00  0.00           C  
HETATM   38  O11 UNL     1     -13.935   0.455  -0.515  1.00  0.00           O  
HETATM   39  C28 UNL     1     -12.296  -0.102   1.173  1.00  0.00           C  
HETATM   40  O12 UNL     1     -11.682   1.143   1.361  1.00  0.00           O  
HETATM   41  C29 UNL     1     -11.301  -1.168   1.461  1.00  0.00           C  
HETATM   42  O13 UNL     1     -11.920  -2.205   2.145  1.00  0.00           O  
HETATM   43  C30 UNL     1      -7.933   0.551  -0.898  1.00  0.00           C  
HETATM   44  C31 UNL     1      -6.578   0.765  -0.862  1.00  0.00           C  
HETATM   45  C32 UNL     1      -3.682   1.223  -0.695  1.00  0.00           C  
HETATM   46  C33 UNL     1      -2.290   1.404  -0.568  1.00  0.00           C  
HETATM   47  O14 UNL     1      -1.848   2.411  -1.118  1.00  0.00           O  
HETATM   48  C34 UNL     1      -1.534   0.491   0.131  1.00  0.00           C  
HETATM   49  C35 UNL     1      -0.166   0.637   0.287  1.00  0.00           C  
HETATM   50  O15 UNL     1       0.462   1.714  -0.281  1.00  0.00           O  
HETATM   51  O16 UNL     1       2.197  -0.737   2.566  1.00  0.00           O  
HETATM   52  C36 UNL     1       2.072   0.068   3.608  1.00  0.00           C  
HETATM   53  C37 UNL     1       0.628   0.421   3.925  1.00  0.00           C  
HETATM   54  O17 UNL     1       0.590   1.282   5.053  1.00  0.00           O  
HETATM   55  C38 UNL     1       2.913   1.325   3.529  1.00  0.00           C  
HETATM   56  O18 UNL     1       4.198   1.014   3.870  1.00  0.00           O  
HETATM   57  C39 UNL     1       2.754   1.980   2.164  1.00  0.00           C  
HETATM   58  O19 UNL     1       1.591   2.724   2.245  1.00  0.00           O  
HETATM   59  C40 UNL     1       5.341   2.176  -0.645  1.00  0.00           C  
HETATM   60  O20 UNL     1       4.601   3.284  -0.259  1.00  0.00           O  
HETATM   61  C41 UNL     1       5.823   2.428  -2.036  1.00  0.00           C  
HETATM   62  O21 UNL     1       7.018   3.148  -1.940  1.00  0.00           O  
HETATM   63  C42 UNL     1       6.010   1.268  -2.904  1.00  0.00           C  
HETATM   64  O22 UNL     1       5.516   1.505  -4.218  1.00  0.00           O  
HETATM   65  H1  UNL     1       9.498  -1.866   0.147  1.00  0.00           H  
HETATM   66  H2  UNL     1       9.935  -1.199  -2.801  1.00  0.00           H  
HETATM   67  H3  UNL     1      12.238  -1.008  -3.406  1.00  0.00           H  
HETATM   68  H4  UNL     1      14.686  -1.053  -2.876  1.00  0.00           H  
HETATM   69  H5  UNL     1      16.234  -0.707  -0.205  1.00  0.00           H  
HETATM   70  H6  UNL     1      13.756  -1.991   1.154  1.00  0.00           H  
HETATM   71  H7  UNL     1      11.372  -1.949   0.637  1.00  0.00           H  
HETATM   72  H8  UNL     1       6.184  -1.020  -4.130  1.00  0.00           H  
HETATM   73  H9  UNL     1       5.574  -2.090  -2.839  1.00  0.00           H  
HETATM   74  H10 UNL     1       4.378  -0.087  -2.929  1.00  0.00           H  
HETATM   75  H11 UNL     1       3.629   1.144  -1.242  1.00  0.00           H  
HETATM   76  H12 UNL     1       2.443   1.413   0.122  1.00  0.00           H  
HETATM   77  H13 UNL     1       2.509  -1.117   0.644  1.00  0.00           H  
HETATM   78  H14 UNL     1       0.070  -3.130   2.662  1.00  0.00           H  
HETATM   79  H15 UNL     1      -2.050  -2.336   1.797  1.00  0.00           H  
HETATM   80  H16 UNL     1      -5.671  -1.907   0.924  1.00  0.00           H  
HETATM   81  H17 UNL     1      -8.070  -2.299   0.870  1.00  0.00           H  
HETATM   82  H18 UNL     1      -9.987  -2.571   0.578  1.00  0.00           H  
HETATM   83  H19 UNL     1     -13.279  -2.206   0.311  1.00  0.00           H  
HETATM   84  H20 UNL     1     -13.619  -3.097  -1.950  1.00  0.00           H  
HETATM   85  H21 UNL     1     -14.658  -1.666  -1.657  1.00  0.00           H  
HETATM   86  H22 UNL     1     -12.295  -0.844  -2.630  1.00  0.00           H  
HETATM   87  H23 UNL     1     -11.920   0.223  -0.904  1.00  0.00           H  
HETATM   88  H24 UNL     1     -13.811   0.988  -1.364  1.00  0.00           H  
HETATM   89  H25 UNL     1     -13.169  -0.219   1.813  1.00  0.00           H  
HETATM   90  H26 UNL     1     -12.389   1.778   1.622  1.00  0.00           H  
HETATM   91  H27 UNL     1     -10.493  -0.745   2.108  1.00  0.00           H  
HETATM   92  H28 UNL     1     -12.544  -1.906   2.832  1.00  0.00           H  
HETATM   93  H29 UNL     1      -8.570   1.244  -1.413  1.00  0.00           H  
HETATM   94  H30 UNL     1      -6.146   1.647  -1.361  1.00  0.00           H  
HETATM   95  H31 UNL     1      -4.265   1.946  -1.247  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.164   2.448  -0.802  1.00  0.00           H  
HETATM   97  H33 UNL     1       2.408  -0.523   4.532  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.149   0.987   3.125  1.00  0.00           H  
HETATM   99  H35 UNL     1       0.022  -0.445   4.231  1.00  0.00           H  
HETATM  100  H36 UNL     1       0.350   2.200   4.787  1.00  0.00           H  
HETATM  101  H37 UNL     1       2.519   2.024   4.291  1.00  0.00           H  
HETATM  102  H38 UNL     1       4.625   0.294   3.366  1.00  0.00           H  
HETATM  103  H39 UNL     1       3.573   2.734   2.125  1.00  0.00           H  
HETATM  104  H40 UNL     1       1.635   3.284   3.050  1.00  0.00           H  
HETATM  105  H41 UNL     1       6.160   2.026   0.071  1.00  0.00           H  
HETATM  106  H42 UNL     1       3.730   3.297  -0.740  1.00  0.00           H  
HETATM  107  H43 UNL     1       5.095   3.143  -2.544  1.00  0.00           H  
HETATM  108  H44 UNL     1       6.913   4.106  -2.163  1.00  0.00           H  
HETATM  109  H45 UNL     1       7.107   1.043  -3.102  1.00  0.00           H  
HETATM  110  H46 UNL     1       6.169   2.005  -4.756  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6    6   11
CONECT    6    7   67
CONECT    7    8    8   68
CONECT    8    9   10
CONECT    9   69
CONECT   10   11   11   70
CONECT   11   71
CONECT   12   13
CONECT   13   14   72   73
CONECT   14   15   63   74
CONECT   15   16
CONECT   16   17   59   75
CONECT   17   18
CONECT   18   19   57   76
CONECT   19   20   51   77
CONECT   20   21   21   49
CONECT   21   22   23
CONECT   22   78
CONECT   23   24   24   79
CONECT   24   25   48
CONECT   25   26
CONECT   26   27   45   45
CONECT   27   28   28   44
CONECT   28   29   80
CONECT   29   30   30   81
CONECT   30   31   43
CONECT   31   32
CONECT   32   33   41   82
CONECT   33   34
CONECT   34   35   37   83
CONECT   35   36   84   85
CONECT   36   86
CONECT   37   38   39   87
CONECT   38   88
CONECT   39   40   41   89
CONECT   40   90
CONECT   41   42   91
CONECT   42   92
CONECT   43   44   44   93
CONECT   44   94
CONECT   45   46   95
CONECT   46   47   47   48
CONECT   48   49   49
CONECT   49   50
CONECT   50   96
CONECT   51   52
CONECT   52   53   55   97
CONECT   53   54   98   99
CONECT   54  100
CONECT   55   56   57  101
CONECT   56  102
CONECT   57   58  103
CONECT   58  104
CONECT   59   60   61  105
CONECT   60  106
CONECT   61   62   63  107
CONECT   62  108
CONECT   63   64  109
CONECT   64  110
END

HMDB0301978
     RDKit          3D
Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside
110116  0  0  0  0  0  0  0  0999 V2000
    7.0159   -1.7787   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837   -1.5675   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -1.6368   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   -1.4219   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -1.4722   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998   -1.2200   -2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9524   -1.2495   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4215   -1.5241   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7562   -1.5533   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622   -1.7713    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922   -1.7429   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -1.2973   -2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -1.1992   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -0.0086   -2.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3326   -0.0656   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    0.8907   -0.5920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1513    0.6873    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.9751    1.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0165   -0.2697    1.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5825   -0.2741    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.3625    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -2.3369    2.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.4953    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.5629    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.7381    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    0.1385   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -0.0773   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924   -1.1803    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595   -1.4113    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047   -0.5385   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8701   -0.7298   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6396   -1.7544    0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5398   -2.1687   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8263   -1.6964   -0.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6296   -1.9818   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0723   -1.3634   -2.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352   -0.2151   -0.2924 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9350    0.4554   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2957   -0.1023    1.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6818    1.1425    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3012   -1.1682    1.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9202   -2.2054    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    0.5515   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779    0.7652   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.2228   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.4045   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    2.4106   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.4911    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    0.6371    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    1.7139   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.7374    2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.0675    3.6078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6284    0.4208    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.2819    5.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.3246    3.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1976    1.0140    3.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    1.9795    2.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906    2.7244    2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408    2.1756   -0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6013    3.2842   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.4281   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0181    3.1480   -1.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    1.2676   -2.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5163    1.5051   -4.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -1.8658    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9352   -1.1985   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379   -1.0083   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861   -1.0529   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2339   -0.7074   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7564   -1.9911    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -1.9494    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.0197   -4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738   -2.0902   -2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -0.0874   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.1445   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.4127    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -1.1173    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -3.1297    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.3363    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0696   -2.2991    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9867   -2.5707    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2793   -2.2057    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6189   -3.0965   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6583   -1.6662   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2948   -0.8441   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9199    0.2234   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8110    0.9882   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1695   -0.2189    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3886    1.7781    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4928   -0.7450    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5437   -1.9062    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5704    1.2444   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    1.6470   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.9457   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    2.4484   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.5235    4.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.9872    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -0.4449    4.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    2.1999    4.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    2.0239    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    0.2943    3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    2.7341    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    3.2843    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    2.0261    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    3.2972   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    3.1434   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    4.1061   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    1.0429   -3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    2.0052   -4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
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 32 33  1  0
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 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  2  0
 26 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 19 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 16 59  1  0
 59 60  1  0
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  3 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
  9 69  1  0
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 11 71  1  0
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 54100  1  0
 55101  1  1
 56102  1  0
 57103  1  6
 58104  1  0
 59105  1  1
 60106  1  0
 61107  1  6
 62108  1  0
 63109  1  6
 64110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₂

Average Molecular Weight

902.8014

Monoisotopic Molecular Weight

902.248073156

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1

InChI Key

QYVCMCHTBHFWCZ-RGXJHXSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
Flavonoid c-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Styrene
Phenol ether
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Oxane
Benzenoid
Pyran
Monocyclic benzene moiety
Fatty acyl
Vinylogous acid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Dialkyl ether
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301978)

Food

Gourd

Cucumber (FooDB: FOOD00065)

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	0.59	ALOGPS
logP	-1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	212.14 m³·mol⁻¹	ChemAxon
Polarizability	87.42 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]+	273.548	32859911
AllCCS	[M+H-H2O]+	273.844	32859911
AllCCS	[M+Na]+	273.127	32859911
AllCCS	[M+NH4]+	273.228	32859911
AllCCS	[M-H]-	277.471	32859911
AllCCS	[M+Na-2H]-	283.035	32859911
AllCCS	[M+HCOO]-	289.16	32859911
DeepCCS	[M+H]+	276.911	30932474
DeepCCS	[M-H]-	275.187	30932474
DeepCCS	[M-2H]-	309.22	30932474
DeepCCS	[M+Na]+	283.16	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4474 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2591.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	408.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	496.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	830.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	871.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1439.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	365.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	197.8 seconds	40023050

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 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 10V, Positive-QTOF	splash10-002s-0400490752-1b83731bd01fa997e56a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 20V, Positive-QTOF	splash10-003s-0400970410-23c397e3654a9a431336	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 40V, Positive-QTOF	splash10-001j-0420920010-9cd42a23cadd1b1eebb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 10V, Negative-QTOF	splash10-0il1-0900120332-02866db5725cddea083b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 20V, Negative-QTOF	splash10-03dj-0900130110-5699da7616963f54179d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 40V, Negative-QTOF	splash10-03di-1901631000-68a2aaaa81b55fc07253	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 10V, Positive-QTOF	splash10-0udi-0000000009-37acfdb2c1bd62606b5b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 20V, Positive-QTOF	splash10-0udi-0000000009-37acfdb2c1bd62606b5b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 40V, Positive-QTOF	splash10-0fk9-0040009016-7476a56c2965f258844a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 10V, Negative-QTOF	splash10-0udi-0000000009-9ab3c146af4127b7a51a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 20V, Negative-QTOF	splash10-0udi-0000000009-3e170b8fd80c4cb11d89	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside 40V, Negative-QTOF	splash10-00di-0009023012-1b38630a3604e93aa7aa	2021-10-21	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

FDB001704

KNApSAcK ID

Not Available

Chemspider ID

59696237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102587838

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 Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside (HMDB0301978)

MOL for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

3D MOL for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

3D SDF for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

3D-SDF for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

PDB for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

3D PDB for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

SMILES for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

INCHI for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

Structure for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

3D Structure for HMDB0301978 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra