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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:46:25 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038454

Secondary Accession Numbers

HMDB38454

Metabolite Identification

Common Name

Isoscoparin 2''-(6-(E)-ferulylglucoside)

Description

Isoscoparin 2''-(6-(E)-ferulylglucoside) 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. Isoscoparin 2''-(6-(E)-ferulylglucoside) has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and rice (Oryza sativa). This could make isoscoparin 2''-(6-(e)-ferulylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoscoparin 2''-(6-(E)-ferulylglucoside).

Structure

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

  Mrv0541 05061310282D          

 57 62  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
   -2.8579   -1.6500    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
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
   -1.4289    0.0000    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
    5.0013   11.1375    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
    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
   -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
    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
    5.0013   11.9625    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
    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
   -2.1434   -1.2375    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  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  2  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  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  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  8  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  2  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  2  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 35  1  0  0  0  0
 39 13  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  2  0  0  0  0
 43 20  1  0  0  0  0
 44 27  2  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 35  1  0  0  0  0
 51  1  1  0  0  0  0
 51 22  1  0  0  0  0
 52  2  1  0  0  0  0
 52 23  1  0  0  0  0
 53 14  1  0  0  0  0
 53 27  1  0  0  0  0
 54 21  1  0  0  0  0
 54 24  1  0  0  0  0
 55 25  1  0  0  0  0
 55 36  1  0  0  0  0
 56 26  1  0  0  0  0
 56 38  1  0  0  0  0
 57 37  1  0  0  0  0
 57 38  1  0  0  0  0
M  END

HMDB0038454
     RDKit          3D
Isoscoparin 2''-(6-(E)-ferulylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
  -11.8797    2.4251   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9406    2.5312   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8392    2.2454    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6306    1.8436    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213    1.5535    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436    1.1273    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    0.9646   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.5349   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    0.4025   -2.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.2625   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.1585   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -0.3622   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.7692   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.1286   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.2748   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -2.5957   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.4822   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.7451   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.2409   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.4612   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    1.0386   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8769   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    1.6191    0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.5016    1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    2.4144    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    2.3975    3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    3.2805    4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841    4.2045    3.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1631    5.0883    3.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    4.2330    1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    5.1449    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    5.1653   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    3.3546    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    0.5692    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.2602    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -1.1326    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.0988    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.8845    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.8452    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.8475   -3.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -3.0489   -3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -3.1780   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.2998   -3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -4.2431   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -5.3220   -2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -3.9220   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -4.9116   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -3.0560    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -4.2931   -0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.5755    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -3.4485    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.1737    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.6206    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    1.6879    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687    2.0839    2.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9310    2.3574    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1544    2.7642    2.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1921    3.2266   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810    2.6422   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329    1.4246   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5874    1.7647   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.9276    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012    1.1587   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    0.7018   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.0371   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.6736    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -2.3532   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -2.7383   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -0.6841   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.1678   -3.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.8195   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    1.6766    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.2502    5.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    5.1176    4.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    5.9891   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    4.1899   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    5.3843   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    3.3610    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.4315    3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -2.2109    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -3.2280   -4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -4.2145   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -3.1874   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -1.8036   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -4.5265   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -5.4428   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -4.0511   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.2379   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -3.1991    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -4.1088   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -2.5184   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -4.2115    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.1466    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.2174    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274    1.4676    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859    2.1854    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2658    2.8601    3.5612 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  1  0
 31 32  1  0
 30 33  2  0
 24 34  2  0
 34 35  1  0
 35 36  2  0
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M  END

  Mrv0541 05061310282D          

 57 62  0  0  0  0            999 V2000
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038454

> <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(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+

> <INCHI_KEY>
DJZOTDSGEBENPL-XBXARRHUSA-N

> <FORMULA>
C38H40O19

> <MOLECULAR_WEIGHT>
800.7128

> <EXACT_MASS>
800.216379098

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
78.87887687646347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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>
1.58

> <JCHEM_LOGP>
0.5935154480000002

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.6915644525629

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197325828987489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925210988543

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
192.92050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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

$$$$

HMDB0038454
     RDKit          3D
Isoscoparin 2''-(6-(E)-ferulylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
  -11.8797    2.4251   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9406    2.5312   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8392    2.2454    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6306    1.8436    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213    1.5535    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436    1.1273    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    0.9646   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.5349   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    0.4025   -2.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.2625   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.1585   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -0.3622   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.7692   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.1286   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.2748   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -2.5957   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.4822   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.7451   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.2409   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.4612   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8249    1.6191    0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.5016    1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    2.4144    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1631    5.0883    3.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3394   -4.2431   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -5.3220   -2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -3.9220   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -4.9116   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -3.0560    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -4.2931   -0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7128   -3.4485    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.1737    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.6206    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1544    2.7642    2.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4193   -2.7383   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -0.6841   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.1678   -3.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.8195   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    1.6766    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5146    5.1176    4.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    5.9891   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    4.1899   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    5.3843   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    3.3610    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.4315    3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -2.2109    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -3.2280   -4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -4.2145   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -3.1874   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -1.8036   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -4.5265   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -5.4428   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -4.0511   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.2379   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -3.1991    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -4.1088   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -2.5184   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -4.2115    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.1466    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.2174    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274    1.4676    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859    2.1854    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2658    2.8601    3.5612 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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 13 14  1  0
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 24 34  2  0
 34 35  1  0
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 41 44  1  0
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 44 46  1  0
 46 47  1  0
 14 48  1  0
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 50 51  1  0
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  5 54  2  0
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 53 94  1  0
 54 95  1  0
 55 96  1  0
 57 97  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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   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       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   0.000   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336   2.310   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      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   51                                                            
CONECT    2   52                                                            
CONECT    3    6   15                                                       
CONECT    4    8   15                                                       
CONECT    5    7   16                                                       
CONECT    6    3   17                                                       
CONECT    7    5   18                                                       
CONECT    8    4   27                                                       
CONECT    9   15   22                                                       
CONECT   10   16   23                                                       
CONECT   11   19   21                                                       
CONECT   12   20   24                                                       
CONECT   13   25   39                                                       
CONECT   14   26   53                                                       
CONECT   15    3    4    9                                                  
CONECT   16    5   10   21                                                  
CONECT   17    6   22   40                                                  
CONECT   18    7   23   41                                                  
CONECT   19   11   28   42                                                  
CONECT   20   12   29   43                                                  
CONECT   21   11   16   54                                                  
CONECT   22    9   17   51                                                  
CONECT   23   10   18   52                                                  
CONECT   24   12   28   54                                                  
CONECT   25   13   30   55                                                  
CONECT   26   14   31   56                                                  
CONECT   27    8   44   53                                                  
CONECT   28   19   24   32                                                  
CONECT   29   20   32   36                                                  
CONECT   30   25   34   45                                                  
CONECT   31   26   33   46                                                  
CONECT   32   28   29   47                                                  
CONECT   33   31   35   48                                                  
CONECT   34   30   37   49                                                  
CONECT   35   33   38   50                                                  
CONECT   36   29   37   55                                                  
CONECT   37   34   36   57                                                  
CONECT   38   35   56   57                                                  
CONECT   39   13                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   27                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51    1   22                                                       
CONECT   52    2   23                                                       
CONECT   53   14   27                                                       
CONECT   54   21   24                                                       
CONECT   55   25   36                                                       
CONECT   56   26   38                                                       
CONECT   57   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0038454
HETATM    1  C1  UNL     1     -11.880   2.425  -1.578  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.941   2.531  -0.164  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.839   2.245   0.633  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.631   1.844   0.077  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.521   1.553   0.844  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.244   1.127   0.291  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.002   0.965  -0.984  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.705   0.535  -1.503  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.559   0.402  -2.736  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.613   0.262  -0.692  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.361  -0.158  -1.252  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.387  -0.362  -0.118  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.158  -0.769  -0.499  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.950  -2.129  -0.704  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.432  -2.275  -0.421  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.209  -2.596  -1.501  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.014  -1.482  -2.047  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.988  -0.745  -1.277  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.649   0.241  -1.997  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.364   0.461  -3.360  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.596   1.039  -1.430  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.923   0.877  -0.100  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.825   1.619   0.488  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.168   1.502   1.752  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.200   2.414   2.261  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.640   2.397   3.562  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.619   3.280   4.007  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.184   4.204   3.161  1.00  0.00           C  
HETATM   29  O8  UNL     1      10.163   5.088   3.603  1.00  0.00           O  
HETATM   30  C22 UNL     1       8.752   4.233   1.852  1.00  0.00           C  
HETATM   31  O9  UNL     1       9.292   5.145   0.965  1.00  0.00           O  
HETATM   32  C23 UNL     1       8.846   5.165  -0.366  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.784   3.355   1.426  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.595   0.569   2.577  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.618  -0.260   2.004  1.00  0.00           C  
HETATM   36  O10 UNL     1       4.058  -1.133   2.711  1.00  0.00           O  
HETATM   37  C27 UNL     1       4.289  -0.099   0.668  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.334  -0.884   0.048  1.00  0.00           C  
HETATM   39  O11 UNL     1       2.674  -1.845   0.703  1.00  0.00           O  
HETATM   40  O12 UNL     1       2.554  -1.848  -3.252  1.00  0.00           O  
HETATM   41  C29 UNL     1       3.142  -3.049  -3.374  1.00  0.00           C  
HETATM   42  C30 UNL     1       4.522  -3.178  -2.766  1.00  0.00           C  
HETATM   43  O13 UNL     1       5.428  -2.300  -3.317  1.00  0.00           O  
HETATM   44  C31 UNL     1       2.339  -4.243  -2.906  1.00  0.00           C  
HETATM   45  O14 UNL     1       3.219  -5.322  -2.811  1.00  0.00           O  
HETATM   46  C32 UNL     1       1.882  -3.922  -1.496  1.00  0.00           C  
HETATM   47  O15 UNL     1       0.974  -4.912  -1.154  1.00  0.00           O  
HETATM   48  C33 UNL     1      -1.698  -3.056   0.161  1.00  0.00           C  
HETATM   49  O16 UNL     1      -1.883  -4.293  -0.473  1.00  0.00           O  
HETATM   50  C34 UNL     1      -3.109  -2.576   0.479  1.00  0.00           C  
HETATM   51  O17 UNL     1      -3.713  -3.449   1.378  1.00  0.00           O  
HETATM   52  C35 UNL     1      -2.976  -1.174   1.020  1.00  0.00           C  
HETATM   53  O18 UNL     1      -4.194  -0.621   1.382  1.00  0.00           O  
HETATM   54  C36 UNL     1      -8.684   1.688   2.221  1.00  0.00           C  
HETATM   55  C37 UNL     1      -9.869   2.084   2.800  1.00  0.00           C  
HETATM   56  C38 UNL     1     -10.931   2.357   1.996  1.00  0.00           C  
HETATM   57  O19 UNL     1     -12.154   2.764   2.555  1.00  0.00           O  
HETATM   58  H1  UNL     1     -11.192   3.227  -1.919  1.00  0.00           H  
HETATM   59  H2  UNL     1     -12.881   2.642  -1.990  1.00  0.00           H  
HETATM   60  H3  UNL     1     -11.533   1.425  -1.892  1.00  0.00           H  
HETATM   61  H4  UNL     1      -9.587   1.765  -0.991  1.00  0.00           H  
HETATM   62  H5  UNL     1      -6.429   0.928   0.976  1.00  0.00           H  
HETATM   63  H6  UNL     1      -7.801   1.159  -1.673  1.00  0.00           H  
HETATM   64  H7  UNL     1      -3.037   0.702  -1.884  1.00  0.00           H  
HETATM   65  H8  UNL     1      -3.539  -1.037  -1.873  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.256   0.674   0.327  1.00  0.00           H  
HETATM   67  H10 UNL     1      -1.153  -2.353  -1.772  1.00  0.00           H  
HETATM   68  H11 UNL     1       0.419  -2.738  -2.331  1.00  0.00           H  
HETATM   69  H12 UNL     1       1.244  -0.684  -2.333  1.00  0.00           H  
HETATM   70  H13 UNL     1       3.834   1.168  -3.883  1.00  0.00           H  
HETATM   71  H14 UNL     1       5.127   1.819  -1.981  1.00  0.00           H  
HETATM   72  H15 UNL     1       7.214   1.677   4.266  1.00  0.00           H  
HETATM   73  H16 UNL     1       8.950   3.250   5.034  1.00  0.00           H  
HETATM   74  H17 UNL     1      10.515   5.118   4.530  1.00  0.00           H  
HETATM   75  H18 UNL     1       9.394   5.989  -0.908  1.00  0.00           H  
HETATM   76  H19 UNL     1       9.083   4.190  -0.827  1.00  0.00           H  
HETATM   77  H20 UNL     1       7.775   5.384  -0.484  1.00  0.00           H  
HETATM   78  H21 UNL     1       7.431   3.361   0.400  1.00  0.00           H  
HETATM   79  H22 UNL     1       5.840   0.432   3.615  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.644  -2.211   1.567  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.297  -3.228  -4.483  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.872  -4.215  -3.056  1.00  0.00           H  
HETATM   83  H26 UNL     1       4.509  -3.187  -1.660  1.00  0.00           H  
HETATM   84  H27 UNL     1       5.050  -1.804  -4.076  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.530  -4.527  -3.575  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.593  -5.443  -1.905  1.00  0.00           H  
HETATM   87  H30 UNL     1       2.750  -4.051  -0.838  1.00  0.00           H  
HETATM   88  H31 UNL     1       1.081  -5.238  -0.221  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.107  -3.199   1.114  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.943  -4.109  -1.436  1.00  0.00           H  
HETATM   91  H34 UNL     1      -3.646  -2.518  -0.484  1.00  0.00           H  
HETATM   92  H35 UNL     1      -4.053  -4.211   0.815  1.00  0.00           H  
HETATM   93  H36 UNL     1      -2.232  -1.147   1.843  1.00  0.00           H  
HETATM   94  H37 UNL     1      -4.958  -1.217   1.224  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.827   1.468   2.876  1.00  0.00           H  
HETATM   96  H39 UNL     1      -9.986   2.185   3.870  1.00  0.00           H  
HETATM   97  H40 UNL     1     -12.266   2.860   3.561  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4    4   56
CONECT    4    5   61
CONECT    5    6   54   54
CONECT    6    7    7   62
CONECT    7    8   63
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   64   65
CONECT   12   13   52   66
CONECT   13   14
CONECT   14   15   48   67
CONECT   15   16
CONECT   16   17   46   68
CONECT   17   18   40   69
CONECT   18   19   19   38
CONECT   19   20   21
CONECT   20   70
CONECT   21   22   22   71
CONECT   22   23   37
CONECT   23   24
CONECT   24   25   34   34
CONECT   25   26   26   33
CONECT   26   27   72
CONECT   27   28   28   73
CONECT   28   29   30
CONECT   29   74
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   75   76   77
CONECT   33   78
CONECT   34   35   79
CONECT   35   36   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   80
CONECT   40   41
CONECT   41   42   44   81
CONECT   42   43   82   83
CONECT   43   84
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   88
CONECT   48   49   50   89
CONECT   49   90
CONECT   50   51   52   91
CONECT   51   92
CONECT   52   53   93
CONECT   53   94
CONECT   54   55   95
CONECT   55   56   56   96
CONECT   56   57
CONECT   57   97
END

HMDB0038454
     RDKit          3D
Isoscoparin 2''-(6-(E)-ferulylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
  -11.8797    2.4251   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9406    2.5312   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8392    2.2454    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6306    1.8436    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213    1.5535    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436    1.1273    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    0.9646   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.5349   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    0.4025   -2.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.2625   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.1585   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -0.3622   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.7692   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.1286   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.2748   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -2.5957   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.4822   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.7451   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.2409   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.4612   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    1.0386   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8769   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    1.6191    0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.5016    1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    2.4144    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    2.3975    3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    3.2805    4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841    4.2045    3.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1631    5.0883    3.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    4.2330    1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    5.1449    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    5.1653   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    3.3546    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    0.5692    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.2602    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -1.1326    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.0988    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.8845    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.8452    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.8475   -3.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -3.0489   -3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -3.1780   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.2998   -3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -4.2431   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -5.3220   -2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -3.9220   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -4.9116   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -3.0560    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -4.2931   -0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.5755    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -3.4485    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.1737    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.6206    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    1.6879    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687    2.0839    2.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9310    2.3574    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1544    2.7642    2.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1921    3.2266   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810    2.6422   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329    1.4246   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5874    1.7647   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.9276    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012    1.1587   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    0.7018   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.0371   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.6736    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -2.3532   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -2.7383   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -0.6841   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.1678   -3.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.8195   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    1.6766    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.2502    5.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    5.1176    4.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    5.9891   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    4.1899   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    5.3843   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    3.3610    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.4315    3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -2.2109    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -3.2280   -4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -4.2145   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -3.1874   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -1.8036   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -4.5265   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -5.4428   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -4.0511   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.2379   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -3.1991    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -4.1088   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -2.5184   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -4.2115    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.1466    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.2174    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274    1.4676    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859    2.1854    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2658    2.8601    3.5612 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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

C₃₈H₄₀O₁₉

Average Molecular Weight

800.7128

Monoisotopic Molecular Weight

800.216379098

IUPAC Name

[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-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

97605-26-0

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(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038454)
Cytoplasm (HMDB: HMDB0038454)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038454)

Source

Exogenous

Exogenous (HMDB: HMDB0038454)

Food

Food (HMDB: HMDB0038454)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038454)
Poaceae (HMDB: HMDB0038454)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038454)

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	0.48 g/L	ALOGPS
logP	1.58	ALOGPS
logP	0.59	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	192.92 m³·mol⁻¹	ChemAxon
Polarizability	78.88 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]+	278.189	30932474
DeepCCS	[M-H]-	276.355	30932474
DeepCCS	[M-2H]-	310.383	30932474
DeepCCS	[M+Na]+	284.169	30932474
AllCCS	[M+H]+	266.3	32859911
AllCCS	[M+H-H2O]+	266.0	32859911
AllCCS	[M+NH4]+	266.5	32859911
AllCCS	[M+Na]+	266.6	32859911
AllCCS	[M-H]-	268.4	32859911
AllCCS	[M+Na-2H]-	273.2	32859911
AllCCS	[M+HCOO]-	278.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoscoparin 2''-(6-(E)-ferulylglucoside)	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(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	8803.9	Standard polar	33892256
Isoscoparin 2''-(6-(E)-ferulylglucoside)	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(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	5998.3	Standard non polar	33892256
Isoscoparin 2''-(6-(E)-ferulylglucoside)	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(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	7382.8	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 - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	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 - Isoscoparin 2''-(6-(E)-ferulylglucoside) 10V, Positive-QTOF	splash10-0il1-0300902320-5bf0d40bbc185ccac5f7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 20V, Positive-QTOF	splash10-03dj-0200900000-4cbbe361afeb759c14bc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 40V, Positive-QTOF	splash10-01t9-0409500000-aec506738f38782efb2a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 10V, Negative-QTOF	splash10-002g-0911301400-d8e508257368f198eb65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 20V, Negative-QTOF	splash10-01r6-1902400100-bed65a17552f13acffc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 40V, Negative-QTOF	splash10-01ox-1904400000-e1915d2d8c4742391de2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 10V, Positive-QTOF	splash10-0udi-0000000090-a7e15384fffa7325276e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 20V, Positive-QTOF	splash10-0udi-0000000090-a7e15384fffa7325276e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 40V, Positive-QTOF	splash10-0udi-0400009260-810e5a456fec98944723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 10V, Negative-QTOF	splash10-0002-0000000900-f7d7ab1272a6c42412f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 20V, Negative-QTOF	splash10-0002-0000000900-b25a9370487cf282ed9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-ferulylglucoside) 40V, Negative-QTOF	splash10-0f79-0920007500-3ef25ffb86455f78c9ad	2021-09-22	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

FDB017813

KNApSAcK ID

C00006336

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

131752376

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 Isoscoparin 2''-(6-(E)-ferulylglucoside) (HMDB0038454)

MOL for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

3D MOL for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

3D SDF for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

3D-SDF for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

PDB for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

3D PDB for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

SMILES for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

INCHI for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

Structure for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

3D Structure for HMDB0038454 (Isoscoparin 2''-(6-(E)-ferulylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra