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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:19:26 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038042

Secondary Accession Numbers

HMDB38042

Metabolite Identification

Common Name

Isovitexin 2''-O-(6'''-feruloyl)glucoside

Description

Isovitexin 2''-O-(6'''-feruloyl)glucoside belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isovitexin 2''-O-(6'''-feruloyl)glucoside has been detected, but not quantified in, cucumbers (Cucumis sativus) and fruits. This could make isovitexin 2''-O-(6'''-feruloyl)glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 2''-O-(6'''-feruloyl)glucoside.

Structure

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

  Mrv0541 05061310112D          

 55 60  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    4.2868   10.7250    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    3.5724    3.7125    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    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
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  2  0  0  0  0
 28 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 38 13  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  2  0  0  0  0
 42 20  1  0  0  0  0
 43 26  2  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50  1  1  0  0  0  0
 50 22  1  0  0  0  0
 51 14  1  0  0  0  0
 51 26  1  0  0  0  0
 52 21  1  0  0  0  0
 52 23  1  0  0  0  0
 53 24  1  0  0  0  0
 53 35  1  0  0  0  0
 54 25  1  0  0  0  0
 54 37  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  1  0  0  0  0
M  END

HMDB0038042
     RDKit          3D
Isovitexin 2''-O-(6'''-feruloyl)glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   12.3790    0.3335    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557    1.5326    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9338    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    1.2183    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    1.7125    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147    0.9366    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    1.3215   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    0.4930   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.5885    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.9003   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.3837   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.6639   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.1019   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -1.7405   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.3016   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.6626    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -1.0825   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -0.2768   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.0035   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -0.4240   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    0.7227   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    1.2088    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0619    1.9127    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540    2.3875    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993    3.1462    1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886    3.6948    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1712    4.4005    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130    4.5983    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2002    5.3141    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6059    4.0410    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289    3.3343    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856    2.1495    2.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126    1.4173    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    1.1858    3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    0.9445    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.2065    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.0264    1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -2.1522   -1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -3.0798   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -4.0170   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -4.8992   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -3.8712   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -4.2437   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.8236    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -3.4269    1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -2.8025   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.5320    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.9570   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -3.3406   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -1.8166   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -2.3512   -3.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766    2.9331   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518    3.6778   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    3.1673   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    3.9178   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -0.4263    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    0.5536    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205   -0.0432    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    0.2549    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328   -0.0248    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    2.2665   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.0068    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    1.2112   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.1406   -2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.9459   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -0.9390    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.4097   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.9101   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    0.9419   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3824    3.5846    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5024    4.8468    3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1686    6.3130    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2424    4.1749   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1069    2.8919   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    2.5187    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.3799    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.6351    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   -3.4880   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -4.5612   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -5.7373   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -4.7434    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -5.0930   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.6175    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -3.1129    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -3.8118   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.2163    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -3.8795   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -3.1461   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.5320   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.5671   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    3.3699   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    4.6258   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878    4.8071   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
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 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
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 24 25  1  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
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 14 46  1  0
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  5 52  2  0
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 44 16  1  0
 36 18  1  0
 35 22  1  0
 31 25  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  6 60  1  0
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 12 64  1  0
 14 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  0
 21 69  1  0
 26 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
M  END

  Mrv0541 05061310112D          

 55 60  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    4.2868   10.7250    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    3.5724    3.7125    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    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
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  2  0  0  0  0
 28 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 38 13  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  2  0  0  0  0
 42 20  1  0  0  0  0
 43 26  2  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50  1  1  0  0  0  0
 50 22  1  0  0  0  0
 51 14  1  0  0  0  0
 51 26  1  0  0  0  0
 52 21  1  0  0  0  0
 52 23  1  0  0  0  0
 53 24  1  0  0  0  0
 53 35  1  0  0  0  0
 54 25  1  0  0  0  0
 54 37  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038042

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+

> <INCHI_KEY>
VJSPPRJRRDZQLT-YCRREMRBSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.6868

> <EXACT_MASS>
770.205814412

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.8612675679963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.7511867136666674

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.483852361886981

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196503855137275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925210988543

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
186.45730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038042
     RDKit          3D
Isovitexin 2''-O-(6'''-feruloyl)glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   12.3790    0.3335    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557    1.5326    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9338    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    1.2183    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    1.7125    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147    0.9366    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    1.3215   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    0.4930   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.5885    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.9003   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.3837   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.6639   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.1019   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -1.7405   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.3016   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.6626    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -1.0825   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -0.2768   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.0035   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -0.4240   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    0.7227   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    1.2088    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0619    1.9127    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540    2.3875    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993    3.1462    1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886    3.6948    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1712    4.4005    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130    4.5983    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2002    5.3141    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6059    4.0410    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289    3.3343    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856    2.1495    2.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126    1.4173    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    1.1858    3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    0.9445    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.2065    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.0264    1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -2.1522   -1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -3.0798   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -4.0170   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -4.8992   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -3.8712   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -4.2437   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.8236    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -3.4269    1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -2.8025   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.5320    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.9570   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -3.3406   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -1.8166   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -2.3512   -3.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766    2.9331   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518    3.6778   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    3.1673   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    3.9178   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -0.4263    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    0.5536    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205   -0.0432    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    0.2549    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328   -0.0248    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    2.2665   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.0068    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    1.2112   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.1406   -2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.9459   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -0.9390    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.4097   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.9101   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    0.9419   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3824    3.5846    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5024    4.8468    3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1686    6.3130    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2424    4.1749   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1069    2.8919   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    2.5187    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.3799    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.6351    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   -3.4880   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -4.5612   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -5.7373   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -4.7434    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -5.0930   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.6175    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -3.1129    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -3.8118   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.2163    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -3.8795   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -3.1461   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.5320   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.5671   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    3.3699   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    4.6258   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878    4.8071   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 50 12  1  0
 44 16  1  0
 36 18  1  0
 35 22  1  0
 31 25  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  0
 21 69  1  0
 26 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
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       6.668  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2    8   15                                                       
CONECT    3    9   15                                                       
CONECT    4    6   16                                                       
CONECT    5    7   16                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    2   18                                                       
CONECT    9    3   26                                                       
CONECT   10   15   22                                                       
CONECT   11   19   21                                                       
CONECT   12   20   23                                                       
CONECT   13   24   38                                                       
CONECT   14   25   51                                                       
CONECT   15    2    3   10                                                  
CONECT   16    4    5   21                                                  
CONECT   17    6    7   39                                                  
CONECT   18    8   22   40                                                  
CONECT   19   11   27   41                                                  
CONECT   20   12   28   42                                                  
CONECT   21   11   16   52                                                  
CONECT   22   10   18   50                                                  
CONECT   23   12   27   52                                                  
CONECT   24   13   29   53                                                  
CONECT   25   14   30   54                                                  
CONECT   26    9   43   51                                                  
CONECT   27   19   23   31                                                  
CONECT   28   20   31   35                                                  
CONECT   29   24   33   44                                                  
CONECT   30   25   32   45                                                  
CONECT   31   27   28   46                                                  
CONECT   32   30   34   47                                                  
CONECT   33   29   36   48                                                  
CONECT   34   32   37   49                                                  
CONECT   35   28   36   53                                                  
CONECT   36   33   35   55                                                  
CONECT   37   34   54   55                                                  
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   26                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50    1   22                                                       
CONECT   51   14   26                                                       
CONECT   52   21   23                                                       
CONECT   53   24   35                                                       
CONECT   54   25   37                                                       
CONECT   55   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0038042
HETATM    1  C1  UNL     1      12.379   0.333   1.864  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.156   1.533   1.169  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.962   1.934   0.614  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.796   1.218   0.653  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.625   1.712   0.056  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.415   0.937   0.116  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.295   1.322  -0.401  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.058   0.493  -0.320  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.148  -0.588   0.268  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.893   0.900  -0.861  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.635   0.384  -0.977  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.391  -0.664  -1.960  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.055  -1.102  -2.000  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.724  -1.740  -0.818  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.551  -2.302  -0.894  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.476  -1.663   0.020  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.486  -1.082  -0.856  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.609  -0.277  -0.414  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.530  -0.003  -1.453  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.354  -0.424  -2.742  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.664   0.723  -1.197  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.949   1.209   0.053  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.062   1.913   0.273  1.00  0.00           O  
HETATM   24  C17 UNL     1      -7.354   2.387   1.460  1.00  0.00           C  
HETATM   25  C18 UNL     1      -8.599   3.146   1.596  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.989   3.695   2.801  1.00  0.00           C  
HETATM   27  C20 UNL     1     -10.171   4.401   2.885  1.00  0.00           C  
HETATM   28  C21 UNL     1     -11.013   4.598   1.813  1.00  0.00           C  
HETATM   29  O8  UNL     1     -12.200   5.314   1.924  1.00  0.00           O  
HETATM   30  C22 UNL     1     -10.606   4.041   0.614  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.429   3.334   0.513  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.486   2.150   2.500  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.313   1.417   2.306  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.511   1.186   3.221  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.062   0.944   1.034  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.887   0.206   0.824  1.00  0.00           C  
HETATM   37  O10 UNL     1      -3.085   0.026   1.901  1.00  0.00           O  
HETATM   38  O11 UNL     1      -3.011  -2.152  -1.635  1.00  0.00           O  
HETATM   39  C28 UNL     1      -3.619  -3.080  -0.814  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.528  -4.017  -1.562  1.00  0.00           C  
HETATM   41  O12 UNL     1      -5.079  -4.899  -0.624  1.00  0.00           O  
HETATM   42  C30 UNL     1      -2.493  -3.871  -0.114  1.00  0.00           C  
HETATM   43  O13 UNL     1      -1.563  -4.244  -1.057  1.00  0.00           O  
HETATM   44  C31 UNL     1      -1.930  -2.824   0.866  1.00  0.00           C  
HETATM   45  O14 UNL     1      -0.865  -3.427   1.539  1.00  0.00           O  
HETATM   46  C32 UNL     1       1.655  -2.803  -0.364  1.00  0.00           C  
HETATM   47  O15 UNL     1       2.021  -2.532   0.977  1.00  0.00           O  
HETATM   48  C33 UNL     1       2.926  -2.957  -1.126  1.00  0.00           C  
HETATM   49  O16 UNL     1       3.962  -3.341  -0.240  1.00  0.00           O  
HETATM   50  C34 UNL     1       3.298  -1.817  -2.012  1.00  0.00           C  
HETATM   51  O17 UNL     1       3.315  -2.351  -3.360  1.00  0.00           O  
HETATM   52  C35 UNL     1       8.677   2.933  -0.570  1.00  0.00           C  
HETATM   53  C36 UNL     1       9.852   3.678  -0.621  1.00  0.00           C  
HETATM   54  C37 UNL     1      10.964   3.167  -0.032  1.00  0.00           C  
HETATM   55  O18 UNL     1      12.131   3.918  -0.088  1.00  0.00           O  
HETATM   56  H1  UNL     1      11.673  -0.426   1.530  1.00  0.00           H  
HETATM   57  H2  UNL     1      12.291   0.554   2.952  1.00  0.00           H  
HETATM   58  H3  UNL     1      13.421  -0.043   1.727  1.00  0.00           H  
HETATM   59  H4  UNL     1       9.791   0.255   1.156  1.00  0.00           H  
HETATM   60  H5  UNL     1       7.433  -0.025   0.621  1.00  0.00           H  
HETATM   61  H6  UNL     1       6.211   2.267  -0.914  1.00  0.00           H  
HETATM   62  H7  UNL     1       2.387   0.007   0.098  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.851   1.211  -1.061  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.533  -0.141  -2.995  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.668  -0.946  -0.049  1.00  0.00           H  
HETATM   66  H11 UNL     1      -0.814  -0.939   0.533  1.00  0.00           H  
HETATM   67  H12 UNL     1      -1.931  -0.410  -1.604  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.668  -0.910  -3.230  1.00  0.00           H  
HETATM   69  H14 UNL     1      -6.392   0.942  -1.996  1.00  0.00           H  
HETATM   70  H15 UNL     1      -8.382   3.585   3.693  1.00  0.00           H  
HETATM   71  H16 UNL     1     -10.502   4.847   3.834  1.00  0.00           H  
HETATM   72  H17 UNL     1     -12.169   6.313   1.759  1.00  0.00           H  
HETATM   73  H18 UNL     1     -11.242   4.175  -0.257  1.00  0.00           H  
HETATM   74  H19 UNL     1      -9.107   2.892  -0.438  1.00  0.00           H  
HETATM   75  H20 UNL     1      -6.691   2.519   3.471  1.00  0.00           H  
HETATM   76  H21 UNL     1      -2.267  -0.380   2.061  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.208  -2.635   0.014  1.00  0.00           H  
HETATM   78  H23 UNL     1      -5.378  -3.488  -2.036  1.00  0.00           H  
HETATM   79  H24 UNL     1      -3.998  -4.561  -2.375  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.567  -5.737  -0.654  1.00  0.00           H  
HETATM   81  H26 UNL     1      -2.899  -4.743   0.397  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.078  -5.093  -0.818  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.767  -2.617   1.541  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.830  -3.113   2.484  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.171  -3.812  -0.298  1.00  0.00           H  
HETATM   86  H31 UNL     1       2.657  -3.216   1.310  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.821  -3.880  -1.783  1.00  0.00           H  
HETATM   88  H33 UNL     1       4.807  -3.146  -0.750  1.00  0.00           H  
HETATM   89  H34 UNL     1       4.340  -1.532  -1.866  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.183  -1.567  -3.935  1.00  0.00           H  
HETATM   91  H36 UNL     1       7.795   3.370  -1.054  1.00  0.00           H  
HETATM   92  H37 UNL     1       9.808   4.626  -1.131  1.00  0.00           H  
HETATM   93  H38 UNL     1      12.188   4.807  -0.536  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   62   63
CONECT   12   13   50   64
CONECT   13   14
CONECT   14   15   46   65
CONECT   15   16
CONECT   16   17   44   66
CONECT   17   18   38   67
CONECT   18   19   19   36
CONECT   19   20   21
CONECT   20   68
CONECT   21   22   22   69
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   32   32
CONECT   25   26   26   31
CONECT   26   27   70
CONECT   27   28   28   71
CONECT   28   29   30
CONECT   29   72
CONECT   30   31   31   73
CONECT   31   74
CONECT   32   33   75
CONECT   33   34   34   35
CONECT   35   36   36
CONECT   36   37
CONECT   37   76
CONECT   38   39
CONECT   39   40   42   77
CONECT   40   41   78   79
CONECT   41   80
CONECT   42   43   44   81
CONECT   43   82
CONECT   44   45   83
CONECT   45   84
CONECT   46   47   48   85
CONECT   47   86
CONECT   48   49   50   87
CONECT   49   88
CONECT   50   51   89
CONECT   51   90
CONECT   52   53   91
CONECT   53   54   54   92
CONECT   54   55
CONECT   55   93
END

HMDB0038042
     RDKit          3D
Isovitexin 2''-O-(6'''-feruloyl)glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   12.3790    0.3335    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557    1.5326    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9338    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    1.2183    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    1.7125    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147    0.9366    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    1.3215   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    0.4930   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.5885    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.9003   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.3837   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.6639   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.1019   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -1.7405   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.3016   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.6626    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -1.0825   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -0.2768   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.0035   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -0.4240   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    0.7227   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    1.2088    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0619    1.9127    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540    2.3875    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5993    3.1462    1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886    3.6948    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1712    4.4005    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130    4.5983    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2002    5.3141    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6059    4.0410    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289    3.3343    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856    2.1495    2.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126    1.4173    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    1.1858    3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    0.9445    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.2065    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.0264    1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -2.1522   -1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -3.0798   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -4.0170   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -4.8992   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -3.8712   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -4.2437   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.8236    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -3.4269    1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -2.8025   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.5320    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.9570   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -3.3406   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -1.8166   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -2.3512   -3.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766    2.9331   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518    3.6778   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    3.1673   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    3.9178   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -0.4263    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    0.5536    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205   -0.0432    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    0.2549    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328   -0.0248    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    2.2665   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.0068    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    1.2112   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.1406   -2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.9459   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -0.9390    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.4097   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.9101   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    0.9419   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3824    3.5846    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5024    4.8468    3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1686    6.3130    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2424    4.1749   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1069    2.8919   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    2.5187    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.3799    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.6351    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   -3.4880   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -4.5612   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -5.7373   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -4.7434    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -5.0930   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.6175    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -3.1129    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -3.8118   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.2163    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -3.8795   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -3.1461   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.5320   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.5671   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    3.3699   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    4.6258   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878    4.8071   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 24 25  1  0
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 24 32  2  0
 32 33  1  0
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 33 35  1  0
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 17 38  1  0
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 14 46  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₇H₃₈O₁₈

Average Molecular Weight

770.6868

Monoisotopic Molecular Weight

770.205814412

IUPAC Name

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

Traditional Name

[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

220948-77-6

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+

InChI Key

VJSPPRJRRDZQLT-YCRREMRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-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 C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
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
1-benzopyran
Benzopyran
Methoxyphenol
Anisole
Styrene
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Phenol
Oxane
Fatty acyl
Monocyclic benzene moiety
Pyran
Benzenoid
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
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: HMDB0038042)
Cytoplasm (HMDB: HMDB0038042)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038042)

Source

Exogenous

Exogenous (HMDB: HMDB0038042)

Food

Food (HMDB: HMDB0038042)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038042)
Cucurbitaceae (HMDB: HMDB0038042)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038042)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.75	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.46 m³·mol⁻¹	ChemAxon
Polarizability	75.86 Å³	ChemAxon
Number of Rings	6	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]+	275.603	30932474
DeepCCS	[M-H]-	273.708	30932474
DeepCCS	[M-2H]-	307.558	30932474
DeepCCS	[M+Na]+	281.549	30932474
AllCCS	[M+H]+	261.9	32859911
AllCCS	[M+H-H2O]+	261.5	32859911
AllCCS	[M+NH4]+	262.2	32859911
AllCCS	[M+Na]+	262.3	32859911
AllCCS	[M-H]-	261.9	32859911
AllCCS	[M+Na-2H]-	266.4	32859911
AllCCS	[M+HCOO]-	271.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isovitexin 2''-O-(6'''-feruloyl)glucoside	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	8536.0	Standard polar	33892256
Isovitexin 2''-O-(6'''-feruloyl)glucoside	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	5821.9	Standard non polar	33892256
Isovitexin 2''-O-(6'''-feruloyl)glucoside	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	7341.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 10V, Positive-QTOF	splash10-0fur-0300920600-dec0d3db1165ca7b473e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 20V, Positive-QTOF	splash10-00lr-0300900000-631b71bd7c57a86a1697	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 40V, Positive-QTOF	splash10-0002-0797700100-9b2bbf782d728b3e32f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 10V, Negative-QTOF	splash10-00ou-0911310400-1a5481c0fa8bdbc123da	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 20V, Negative-QTOF	splash10-0036-1902400100-4d4606bec938f6588a13	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 40V, Negative-QTOF	splash10-0006-1914300000-0aba9857d1b17a6825ff	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 10V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 20V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 40V, Positive-QTOF	splash10-0uk9-0300009500-329da3fa8970029352ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 10V, Negative-QTOF	splash10-014i-0000000900-9c1860f1744186d571c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 20V, Negative-QTOF	splash10-014i-0000000900-c47a172765a63eba5866	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-O-(6'''-feruloyl)glucoside 40V, Negative-QTOF	splash10-0a4i-0900005300-6fad524235e6cb033916	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017252

KNApSAcK ID

C00014082

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

131752281

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 2''-O-(6'''-feruloyl)glucoside (HMDB0038042)

MOL for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

3D MOL for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

3D SDF for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

3D-SDF for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

PDB for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

3D PDB for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

SMILES for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

INCHI for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

Structure for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

3D Structure for HMDB0038042 (Isovitexin 2''-O-(6'''-feruloyl)glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra