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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:03 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031424

Secondary Accession Numbers

HMDB31424

Metabolite Identification

Common Name

Spinacetin 3-(2''-feruloylgentiobioside)

Description

Spinacetin 3-(2''-feruloylgentiobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-(2''-feruloylgentiobioside) has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make spinacetin 3-(2''-feruloylgentiobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-(2''-feruloylgentiobioside).

Structure

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


  Mrv0541 05061305562D          

 60 65  0  0  0  0            999 V2000
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    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
    0.0000    0.0000    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    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
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    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
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
   -0.7145   -1.2375    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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 35 29  2  0  0  0  0
 36 30  1  0  0  0  0
 36 34  2  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 37  1  0  0  0  0
 40 13  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 43 19  1  0  0  0  0
 44 25  2  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  2  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52  1  1  0  0  0  0
 52 20  1  0  0  0  0
 53  2  1  0  0  0  0
 53 21  1  0  0  0  0
 54  3  1  0  0  0  0
 54 35  1  0  0  0  0
 55 14  1  0  0  0  0
 55 39  1  0  0  0  0
 56 22  1  0  0  0  0
 56 34  1  0  0  0  0
 57 23  1  0  0  0  0
 57 39  1  0  0  0  0
 58 24  1  0  0  0  0
 58 38  1  0  0  0  0
 59 25  1  0  0  0  0
 59 37  1  0  0  0  0
 60 36  1  0  0  0  0
 60 38  1  0  0  0  0
M  END

HMDB0031424
     RDKit          3D
Spinacetin 3-(2''-feruloylgentiobioside)
102107  0  0  0  0  0  0  0  0999 V2000
    9.2580    1.1035   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    1.4688    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    1.1268    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288    0.4731    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.1296    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -0.5292    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.9393    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -1.5980    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -1.9742    2.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -1.7790    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -2.3608   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.3098   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.1722   -0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.2204   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.7023   -1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    1.0920   -1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    2.3685   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    2.4215   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    1.3757   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    1.2748    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.1826    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    3.4177    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    4.2157    2.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    3.7155    4.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    4.4995    5.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    2.4526    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.9226    5.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    0.6230    5.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.7022    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.1812    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -0.7131    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.8123    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818   -2.7805    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930   -3.8724    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -2.7039   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -3.6158   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5498   -3.4642   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -1.5953   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -1.4426   -3.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.6317   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    0.4456   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    0.5804   -2.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    3.4501   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    4.3994   -1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.8516   -3.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    3.8640   -3.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    1.7921   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.2930   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.0214   -2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -2.0604   -2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -1.6465   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -0.7813   -3.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -3.0269   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -4.1655   -2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -3.5300   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -4.4873   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293    0.4713    3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    1.1431    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    1.4737    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    2.1460    3.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    1.6420   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584    1.3519   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    0.0237   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    0.1993    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.7380    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -0.7848    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.6816    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -1.7226   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    0.9495    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.6960   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.1522   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    2.3226   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    3.8458    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    5.2028    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.1438    6.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    0.5913    5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.3025    6.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.1378    5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    0.7055    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352   -1.9426    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -4.5705   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2982   -3.0067   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8953   -4.4502   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4899   -2.7853   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202   -2.0937   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    3.9138   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    3.9157   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.3256   -3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    3.6064   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.3675   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.8810   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -2.6622   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -2.5266   -4.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.1152   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.1613   -3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -2.6240   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -4.7011   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -3.9804   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -4.9783   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305562D          

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M  END
> <DATABASE_ID>
HMDB0031424

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+

> <INCHI_KEY>
JPWBILVSQWPLAW-WEVVVXLNSA-N

> <FORMULA>
C39H42O21

> <MOLECULAR_WEIGHT>
846.7382

> <EXACT_MASS>
846.221858406

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
81.85649514294175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.6452059793333325

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.881923859264846

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957085858652314

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491070829825425

> <JCHEM_POLAR_SURFACE_AREA>
319.51000000000005

> <JCHEM_REFRACTIVITY>
200.64610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031424
     RDKit          3D
Spinacetin 3-(2''-feruloylgentiobioside)
102107  0  0  0  0  0  0  0  0999 V2000
    9.2580    1.1035   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4735    1.1268    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288    0.4731    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.1296    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -0.5292    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.9393    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3352   -3.5300   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -4.4873   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293    0.4713    3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    1.1431    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    1.4737    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    2.1460    3.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    1.6420   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584    1.3519   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    0.0237   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    0.1993    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.7380    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -0.7848    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.6816    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -1.7226   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    0.9495    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.6960   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.1522   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    2.3226   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    3.8458    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    5.2028    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.1438    6.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    0.5913    5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.3025    6.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.1378    5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    0.7055    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352   -1.9426    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -4.5705   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2982   -3.0067   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8953   -4.4502   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4899   -2.7853   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202   -2.0937   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    3.9138   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    3.9157   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.3256   -3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    3.6064   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.3675   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.8810   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -2.6622   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -2.5266   -4.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.1152   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.1613   -3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -2.6240   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -4.7011   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -3.9804   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -4.9783   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    0.2237    4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546    1.4134    4.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    2.3935    4.3308 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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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      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336 -16.170   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      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   52                                                            
CONECT    2   53                                                            
CONECT    3   54                                                            
CONECT    4    7   15                                                       
CONECT    5    9   15                                                       
CONECT    6    8   16                                                       
CONECT    7    4   17                                                       
CONECT    8    6   18                                                       
CONECT    9    5   25                                                       
CONECT   10   15   20                                                       
CONECT   11   16   21                                                       
CONECT   12   19   22                                                       
CONECT   13   23   40                                                       
CONECT   14   24   55                                                       
CONECT   15    4    5   10                                                  
CONECT   16    6   11   34                                                  
CONECT   17    7   20   41                                                  
CONECT   18    8   21   42                                                  
CONECT   19   12   35   43                                                  
CONECT   20   10   17   52                                                  
CONECT   21   11   18   53                                                  
CONECT   22   12   26   56                                                  
CONECT   23   13   27   57                                                  
CONECT   24   14   28   58                                                  
CONECT   25    9   44   59                                                  
CONECT   26   22   29   30                                                  
CONECT   27   23   32   45                                                  
CONECT   28   24   31   46                                                  
CONECT   29   26   35   47                                                  
CONECT   30   26   36   48                                                  
CONECT   31   28   33   49                                                  
CONECT   32   27   37   50                                                  
CONECT   33   31   38   51                                                  
CONECT   34   16   36   56                                                  
CONECT   35   19   29   54                                                  
CONECT   36   30   34   60                                                  
CONECT   37   32   39   59                                                  
CONECT   38   33   58   60                                                  
CONECT   39   37   55   57                                                  
CONECT   40   13                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    1   20                                                       
CONECT   53    2   21                                                       
CONECT   54    3   35                                                       
CONECT   55   14   39                                                       
CONECT   56   22   34                                                       
CONECT   57   23   39                                                       
CONECT   58   24   38                                                       
CONECT   59   25   37                                                       
CONECT   60   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0031424
HETATM    1  C1  UNL     1       9.258   1.104  -0.576  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.469   1.469   0.781  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.473   1.127   1.684  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.329   0.473   1.317  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.331   0.130   2.221  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.127  -0.529   1.762  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.118  -0.939   2.498  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.953  -1.598   1.841  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.019  -1.974   2.573  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.899  -1.779   0.494  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.841  -2.361  -0.245  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.296  -1.310  -1.221  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.949  -0.172  -0.489  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.351   0.220  -0.548  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.806   0.702  -1.912  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.127   1.092  -1.872  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.292   2.368  -1.249  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.720   2.422  -1.039  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.412   1.376  -0.476  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.597   1.275   0.860  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.140   2.183   1.900  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.665   3.418   1.695  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.192   4.216   2.758  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.215   3.716   4.059  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.750   4.499   5.124  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.698   2.453   4.288  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.731   1.923   5.592  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.212   0.623   5.862  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.150   1.702   3.238  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.291   0.181   1.239  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.760  -0.713   0.435  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.468  -1.812   0.873  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.982  -2.781   0.026  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.693  -3.872   0.542  1.00  0.00           O  
HETATM   35  C25 UNL     1      -6.815  -2.704  -1.321  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.290  -3.616  -2.253  1.00  0.00           O  
HETATM   37  C26 UNL     1      -8.550  -3.464  -2.888  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.097  -1.595  -1.792  1.00  0.00           C  
HETATM   39  O12 UNL     1      -5.881  -1.443  -3.167  1.00  0.00           O  
HETATM   40  C28 UNL     1      -5.586  -0.632  -0.943  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.890   0.446  -1.415  1.00  0.00           C  
HETATM   42  O13 UNL     1      -4.696   0.580  -2.645  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.759   3.450  -2.089  1.00  0.00           C  
HETATM   44  O14 UNL     1      -1.101   4.399  -1.325  1.00  0.00           O  
HETATM   45  C31 UNL     1      -0.742   2.852  -3.056  1.00  0.00           C  
HETATM   46  O15 UNL     1      -0.034   3.864  -3.678  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.114   1.792  -2.423  1.00  0.00           C  
HETATM   48  O16 UNL     1       0.928   2.293  -1.411  1.00  0.00           O  
HETATM   49  O17 UNL     1       2.147  -1.021  -2.254  1.00  0.00           O  
HETATM   50  C33 UNL     1       2.750  -2.060  -2.897  1.00  0.00           C  
HETATM   51  C34 UNL     1       3.600  -1.647  -4.067  1.00  0.00           C  
HETATM   52  O18 UNL     1       4.631  -0.781  -3.744  1.00  0.00           O  
HETATM   53  C35 UNL     1       3.436  -3.027  -1.963  1.00  0.00           C  
HETATM   54  O19 UNL     1       3.888  -4.165  -2.644  1.00  0.00           O  
HETATM   55  C36 UNL     1       2.335  -3.530  -1.022  1.00  0.00           C  
HETATM   56  O20 UNL     1       2.954  -4.487  -0.208  1.00  0.00           O  
HETATM   57  C37 UNL     1       6.529   0.471   3.526  1.00  0.00           C  
HETATM   58  C38 UNL     1       7.700   1.143   3.921  1.00  0.00           C  
HETATM   59  C39 UNL     1       8.673   1.474   3.012  1.00  0.00           C  
HETATM   60  O21 UNL     1       9.857   2.146   3.370  1.00  0.00           O  
HETATM   61  H1  UNL     1       8.408   1.642  -1.048  1.00  0.00           H  
HETATM   62  H2  UNL     1      10.158   1.352  -1.145  1.00  0.00           H  
HETATM   63  H3  UNL     1       9.042   0.024  -0.637  1.00  0.00           H  
HETATM   64  H4  UNL     1       7.149   0.199   0.296  1.00  0.00           H  
HETATM   65  H5  UNL     1       4.999  -0.738   0.675  1.00  0.00           H  
HETATM   66  H6  UNL     1       4.165  -0.785   3.561  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.041  -2.682   0.449  1.00  0.00           H  
HETATM   68  H8  UNL     1       0.384  -1.723  -1.664  1.00  0.00           H  
HETATM   69  H9  UNL     1      -0.623   0.950   0.230  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.969  -0.696  -0.284  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.724  -0.152  -2.605  1.00  0.00           H  
HETATM   72  H12 UNL     1      -1.856   2.323  -0.249  1.00  0.00           H  
HETATM   73  H13 UNL     1      -3.651   3.846   0.703  1.00  0.00           H  
HETATM   74  H14 UNL     1      -2.825   5.203   2.542  1.00  0.00           H  
HETATM   75  H15 UNL     1      -2.769   4.144   6.050  1.00  0.00           H  
HETATM   76  H16 UNL     1      -5.332   0.591   5.885  1.00  0.00           H  
HETATM   77  H17 UNL     1      -3.831   0.303   6.861  1.00  0.00           H  
HETATM   78  H18 UNL     1      -3.872  -0.138   5.141  1.00  0.00           H  
HETATM   79  H19 UNL     1      -4.529   0.705   3.419  1.00  0.00           H  
HETATM   80  H20 UNL     1      -6.635  -1.943   1.930  1.00  0.00           H  
HETATM   81  H21 UNL     1      -8.066  -4.570  -0.082  1.00  0.00           H  
HETATM   82  H22 UNL     1      -9.298  -3.007  -2.216  1.00  0.00           H  
HETATM   83  H23 UNL     1      -8.895  -4.450  -3.255  1.00  0.00           H  
HETATM   84  H24 UNL     1      -8.490  -2.785  -3.784  1.00  0.00           H  
HETATM   85  H25 UNL     1      -6.220  -2.094  -3.844  1.00  0.00           H  
HETATM   86  H26 UNL     1      -2.527   3.914  -2.766  1.00  0.00           H  
HETATM   87  H27 UNL     1      -0.627   3.916  -0.597  1.00  0.00           H  
HETATM   88  H28 UNL     1      -1.286   2.326  -3.900  1.00  0.00           H  
HETATM   89  H29 UNL     1       0.782   3.606  -4.129  1.00  0.00           H  
HETATM   90  H30 UNL     1       0.769   1.367  -3.201  1.00  0.00           H  
HETATM   91  H31 UNL     1       1.822   1.881  -1.358  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.903  -2.662  -3.362  1.00  0.00           H  
HETATM   93  H33 UNL     1       3.994  -2.527  -4.584  1.00  0.00           H  
HETATM   94  H34 UNL     1       2.929  -1.115  -4.782  1.00  0.00           H  
HETATM   95  H35 UNL     1       4.336   0.161  -3.671  1.00  0.00           H  
HETATM   96  H36 UNL     1       4.284  -2.624  -1.422  1.00  0.00           H  
HETATM   97  H37 UNL     1       3.110  -4.701  -3.008  1.00  0.00           H  
HETATM   98  H38 UNL     1       1.555  -3.980  -1.684  1.00  0.00           H  
HETATM   99  H39 UNL     1       3.662  -4.978  -0.688  1.00  0.00           H  
HETATM  100  H40 UNL     1       5.774   0.224   4.274  1.00  0.00           H  
HETATM  101  H41 UNL     1       7.855   1.413   4.960  1.00  0.00           H  
HETATM  102  H42 UNL     1       9.994   2.394   4.331  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4    4   59
CONECT    4    5   64
CONECT    5    6   57   57
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   55   67
CONECT   12   13   49   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   47   71
CONECT   16   17
CONECT   17   18   43   72
CONECT   18   19
CONECT   19   20   20   41
CONECT   20   21   30
CONECT   21   22   22   29
CONECT   22   23   73
CONECT   23   24   24   74
CONECT   24   25   26
CONECT   25   75
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   76   77   78
CONECT   29   79
CONECT   30   31
CONECT   31   32   32   40
CONECT   32   33   80
CONECT   33   34   35   35
CONECT   34   81
CONECT   35   36   38
CONECT   36   37
CONECT   37   82   83   84
CONECT   38   39   40   40
CONECT   39   85
CONECT   40   41
CONECT   41   42   42
CONECT   43   44   45   86
CONECT   44   87
CONECT   45   46   47   88
CONECT   46   89
CONECT   47   48   90
CONECT   48   91
CONECT   49   50
CONECT   50   51   53   92
CONECT   51   52   93   94
CONECT   52   95
CONECT   53   54   55   96
CONECT   54   97
CONECT   55   56   98
CONECT   56   99
CONECT   57   58  100
CONECT   58   59   59  101
CONECT   59   60
CONECT   60  102
END

HMDB0031424
     RDKit          3D
Spinacetin 3-(2''-feruloylgentiobioside)
102107  0  0  0  0  0  0  0  0999 V2000
    9.2580    1.1035   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    1.4688    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    1.1268    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288    0.4731    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.1296    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -0.5292    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.9393    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -1.5980    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -1.9742    2.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -1.7790    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -2.3608   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.3098   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.1722   -0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.2204   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.7023   -1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    1.0920   -1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    2.3685   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    2.4215   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    1.3757   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    1.2748    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.1826    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    3.4177    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    4.2157    2.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    3.7155    4.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    4.4995    5.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    2.4526    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.9226    5.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    0.6230    5.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.7022    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.1812    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -0.7131    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.8123    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818   -2.7805    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930   -3.8724    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -2.7039   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -3.6158   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5498   -3.4642   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -1.5953   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -1.4426   -3.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.6317   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    0.4456   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    0.5804   -2.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    3.4501   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    4.3994   -1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.8516   -3.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    3.8640   -3.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    1.7921   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.2930   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.0214   -2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -2.0604   -2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -1.6465   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -0.7813   -3.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -3.0269   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -4.1655   -2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -3.5300   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -4.4873   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293    0.4713    3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    1.1431    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    1.4737    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    2.1460    3.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    1.6420   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584    1.3519   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    0.0237   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    0.1993    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.7380    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -0.7848    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.6816    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -1.7226   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    0.9495    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.6960   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.1522   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    2.3226   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    3.8458    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    5.2028    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.1438    6.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    0.5913    5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.3025    6.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.1378    5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    0.7055    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352   -1.9426    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -4.5705   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2982   -3.0067   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8953   -4.4502   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4899   -2.7853   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202   -2.0937   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    3.9138   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    3.9157   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.3256   -3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    3.6064   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.3675   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.8810   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -2.6622   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -2.5266   -4.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.1152   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.1613   -3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -2.6240   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -4.7011   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -3.9804   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -4.9783   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    0.2237    4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546    1.4134    4.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    2.3935    4.3308 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
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 12 13  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 24 25  1  0
 24 26  1  0
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 27 28  1  0
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 20 30  1  0
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 32 33  1  0
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 35 38  1  0
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 51 93  1  0
 51 94  1  0
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 58101  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₉H₄₂O₂₁

Average Molecular Weight

846.7382

Monoisotopic Molecular Weight

846.221858406

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1

InChI Identifier

InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+

InChI Key

JPWBILVSQWPLAW-WEVVVXLNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
Chromone
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Oxane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031424)
Cytoplasm (HMDB: HMDB0031424)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031424)

Source

Endogenous

Endogenous (HMDB: HMDB0031424)

Plant

Plant (HMDB: HMDB0031424)

Exogenous

Food

Food (HMDB: HMDB0031424)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	1.54	ALOGPS
logP	0.65	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	319.51 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	200.65 m³·mol⁻¹	ChemAxon
Polarizability	81.86 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]+	278.77	30932474
DeepCCS	[M-H]-	277.116	30932474
DeepCCS	[M-2H]-	311.149	30932474
DeepCCS	[M+Na]+	284.927	30932474
AllCCS	[M+H]+	270.1	32859911
AllCCS	[M+H-H2O]+	270.1	32859911
AllCCS	[M+NH4]+	270.0	32859911
AllCCS	[M+Na]+	270.0	32859911
AllCCS	[M-H]-	270.0	32859911
AllCCS	[M+Na-2H]-	274.6	32859911
AllCCS	[M+HCOO]-	279.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-(2''-feruloylgentiobioside)	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1	8469.7	Standard polar	33892256
Spinacetin 3-(2''-feruloylgentiobioside)	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1	6341.6	Standard non polar	33892256
Spinacetin 3-(2''-feruloylgentiobioside)	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1	7310.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 10V, Positive-QTOF	splash10-002b-0309103060-0e3e555fb86d3c90a10f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 20V, Positive-QTOF	splash10-0002-0209000000-6ebe9270d893e032c39d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 40V, Positive-QTOF	splash10-0002-0309000000-44448ea98613a27202a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 10V, Negative-QTOF	splash10-0002-0619223060-dbd773efb81b577391be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 20V, Negative-QTOF	splash10-004m-0908001010-5e71fe0a4f01ff6cd680	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 40V, Negative-QTOF	splash10-004m-0906000000-025ceae427a510a60e79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 10V, Negative-QTOF	splash10-0002-0000000090-2dc4b91dde77f53b68b7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 20V, Negative-QTOF	splash10-0002-0005000090-474c7530a9ea8d630518	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 40V, Negative-QTOF	splash10-0007-0009000000-d821ab261c71aad99fce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 10V, Positive-QTOF	splash10-0002-0009000020-007d5f913798f02b4e08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 20V, Positive-QTOF	splash10-0002-0009000090-8db09b20e95269cc2607	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-(2''-feruloylgentiobioside) 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003502

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751170

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 Spinacetin 3-(2''-feruloylgentiobioside) (HMDB0031424)

MOL for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

3D MOL for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

3D SDF for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

3D-SDF for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

PDB for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

3D PDB for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

SMILES for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

INCHI for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

Structure for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

3D Structure for HMDB0031424 (Spinacetin 3-(2''-feruloylgentiobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra