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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:57 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030462

Secondary Accession Numbers

HMDB30462

Metabolite Identification

Common Name

Hordatine A glucoside

Description

Hordatine A glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Hordatine A glucoside.

Structure

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


  Mrv0541 02241211542D          

 52 55  0  0  0  0            999 V2000
   -4.0467    3.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0030462
     RDKit          3D
Hordatine A glucoside
100103  0  0  0  0  0  0  0  0999 V2000
    8.9445    0.3247    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    0.7244    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    0.7376    1.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    1.1644   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.5921   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -0.7159   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842   -1.7860   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589   -2.2618   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -1.5231   -0.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.7763   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -1.3382   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.6225   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.3073   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.7866   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.1598   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.4220   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.0462   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.4244   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.1834   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.7588    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.1273    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    1.3478    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.1980   -0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.7416    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.9895   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    4.2148    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    4.3744    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    5.5982    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    6.8226    1.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    8.0208    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    8.0366    2.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    9.2188    1.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -1.1104   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -1.3942   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.9289   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   -1.2335   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -1.9812   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -2.2048   -0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -2.8756    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -2.5751    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3322   -3.4068    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4647   -2.9439   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9796   -2.9625   -1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0694   -4.8347    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0938   -5.4415   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7185   -4.9292   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -6.2576   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -4.3852    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920   -4.9790    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -2.4159    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.1267    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.9670   -1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    0.0166    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669    0.9210    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030    0.5624    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5063    2.0979   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298    0.4499   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    1.2664   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   -0.5954   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -1.0866   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2949   -2.6955   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -1.6458    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -3.1947   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -2.7731   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859   -2.6403   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.0864    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.3285    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2066   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.6700   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    1.2408    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.0640    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.1388    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.9474   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    3.0078    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.2169   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    5.0766    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.4972    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.2997    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    5.6871    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    5.4663    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    6.8544    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    8.9221    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    9.5422    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    9.8067    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.9914    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.3485   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.8609   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934   -2.6112    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7984   -3.3612    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7977   -1.9441   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2732   -3.6622   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3157   -3.7470   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236   -5.4174    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8234   -6.3749   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7848   -4.3188   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853   -6.4096   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -4.4884    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -5.1454    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -3.0107    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.5147    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 30 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37 50  1  0
 50 51  2  0
 33 52  1  0
 20 14  1  0
 51 34  1  0
 52 18  1  0
 48 39  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 17 69  1  0
 20 70  1  0
 21 71  1  0
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 26 75  1  0
 26 76  1  0
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 27 78  1  0
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 39 88  1  0
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 43 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
M  END


  Mrv0541 02241211542D          

 52 55  0  0  0  0            999 V2000
   -4.0467    3.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1281    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3997    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5900    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5042    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3235    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8907    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5378   -1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030462

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N8O10/c35-33(36)41-13-3-1-11-39-24(45)10-5-18-15-21-25(31(49)40-12-2-4-14-42-34(37)38)29(52-30(21)22(44)16-18)19-6-8-20(9-7-19)50-32-28(48)27(47)26(46)23(17-43)51-32/h5-10,15-16,23,25-29,32,43-44,46-48H,1-4,11-14,17H2,(H,39,45)(H,40,49)(H4,35,36,41)(H4,37,38,42)/b10-5-

> <INCHI_KEY>
AMKZPEMQNDGSIL-YHYXMXQVSA-N

> <FORMULA>
C34H48N8O10

> <MOLECULAR_WEIGHT>
728.7925

> <EXACT_MASS>
728.349339796

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
76.25790117440181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-2.703532202787511

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.696042537678629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.655358199062219

> <JCHEM_PKA_STRONGEST_BASIC>
12.197323052433376

> <JCHEM_POLAR_SURFACE_AREA>
310.8399999999999

> <JCHEM_REFRACTIVITY>
209.09419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030462
     RDKit          3D
Hordatine A glucoside
100103  0  0  0  0  0  0  0  0999 V2000
    8.9445    0.3247    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    0.7244    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    0.7376    1.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    1.1644   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.5921   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -0.7159   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842   -1.7860   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589   -2.2618   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -1.5231   -0.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.7763   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -1.3382   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.6225   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.3073   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.7866   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.1598   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.4220   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.0462   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.4244   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.1834   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.7588    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.1273    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    1.3478    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.1980   -0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.7416    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.9895   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    4.2148    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    4.3744    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    5.5982    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    6.8226    1.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    8.0208    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    8.0366    2.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    9.2188    1.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -1.1104   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -1.3942   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.9289   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   -1.2335   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -1.9812   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -2.2048   -0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -2.8756    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -2.5751    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3322   -3.4068    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4647   -2.9439   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9796   -2.9625   -1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0694   -4.8347    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0938   -5.4415   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7185   -4.9292   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -6.2576   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -4.3852    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920   -4.9790    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -2.4159    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.1267    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.9670   -1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    0.0166    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669    0.9210    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030    0.5624    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5063    2.0979   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298    0.4499   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    1.2664   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   -0.5954   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -1.0866   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2949   -2.6955   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -1.6458    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -3.1947   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -2.7731   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859   -2.6403   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.0864    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.3285    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2066   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.6700   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    1.2408    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.0640    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.1388    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.9474   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    3.0078    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.2169   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    5.0766    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.4972    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.2997    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    5.6871    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    5.4663    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    6.8544    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    8.9221    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    9.5422    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    9.8067    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.9914    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.3485   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.8609   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934   -2.6112    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7984   -3.3612    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7977   -1.9441   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2732   -3.6622   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3157   -3.7470   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236   -5.4174    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8234   -6.3749   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7848   -4.3188   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853   -6.4096   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -4.4884    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -5.1454    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -3.0107    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.5147    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 30 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37 50  1  0
 50 51  2  0
 33 52  1  0
 20 14  1  0
 51 34  1  0
 52 18  1  0
 48 39  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 17 69  1  0
 20 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 36 87  1  0
 39 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.554   6.950   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.554   5.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.914   4.684   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.914   3.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.706   2.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.346   3.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.346   4.684   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.835   5.138   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.928   3.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.835   2.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.532   1.209   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.021   1.059   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.274   2.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.274   0.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.066   0.001   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.554   0.304   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.416   3.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.663   2.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.151   2.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.604   3.928   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.151   5.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.663   5.288   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.114   3.928   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.439   3.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.194   5.440   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.439   6.799   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.194   2.569   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.856   2.569   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.611   1.209   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.274   1.209   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.274   3.928   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.611   3.928   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.856   5.440   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.611   6.799   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -5.439   0.001   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.137  -1.358   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.626  -1.812   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.871  -3.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.512  -3.474   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.303  -2.417   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      -1.965  -0.603   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.605  -0.905   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.604   0.001   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -2.416  -6.798   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -3.777  -6.193   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -3.928  -4.684   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -5.137  -6.950   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.346  -6.193   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.346  -4.532   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.706  -3.777   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.706  -2.265   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -9.066  -1.661   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15                                                            
CONECT   17    9   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   28   31   33                                                  
CONECT   33   25   32   34                                                  
CONECT   34   33                                                            
CONECT   35   11   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   42                                                       
CONECT   41   42                                                            
CONECT   42   40   41   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   15   51                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0030462
HETATM    1  N1  UNL     1       8.945   0.325   1.458  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.984   0.724   0.833  1.00  0.00           C  
HETATM    3  N2  UNL     1      11.257   0.738   1.523  1.00  0.00           N  
HETATM    4  N3  UNL     1       9.990   1.164  -0.485  1.00  0.00           N  
HETATM    5  C2  UNL     1       9.405   0.592  -1.656  1.00  0.00           C  
HETATM    6  C3  UNL     1      10.042  -0.716  -1.979  1.00  0.00           C  
HETATM    7  C4  UNL     1       9.684  -1.786  -1.009  1.00  0.00           C  
HETATM    8  C5  UNL     1       8.259  -2.262  -1.065  1.00  0.00           C  
HETATM    9  N4  UNL     1       7.151  -1.523  -0.848  1.00  0.00           N  
HETATM   10  C6  UNL     1       6.026  -0.776  -0.630  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.855  -1.338  -0.802  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.915   0.623  -0.198  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.793   1.307  -0.167  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.530   0.787  -0.583  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.315   0.160  -1.829  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.144  -0.422  -2.181  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.966  -1.046  -3.437  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.063  -0.424  -1.303  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.226   0.183  -0.087  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.399   0.759   0.262  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.158   0.127   0.515  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.885   1.348   0.128  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.259   2.198  -0.625  1.00  0.00           O  
HETATM   24  N5  UNL     1      -2.186   1.742   0.457  1.00  0.00           N  
HETATM   25  C17 UNL     1      -2.757   2.989  -0.025  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.992   4.215   0.410  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.921   4.374   1.899  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.106   5.598   2.256  1.00  0.00           C  
HETATM   29  N6  UNL     1      -1.573   6.823   1.710  1.00  0.00           N  
HETATM   30  C21 UNL     1      -0.870   8.021   1.992  1.00  0.00           C  
HETATM   31  N7  UNL     1       0.065   8.037   2.885  1.00  0.00           N  
HETATM   32  N8  UNL     1      -1.171   9.219   1.290  1.00  0.00           N  
HETATM   33  C22 UNL     1      -0.710  -1.110  -0.060  1.00  0.00           C  
HETATM   34  C23 UNL     1      -2.113  -1.394  -0.043  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.915  -0.929  -1.117  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.246  -1.233  -1.154  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.880  -1.981  -0.180  1.00  0.00           C  
HETATM   38  O4  UNL     1      -6.224  -2.205  -0.367  1.00  0.00           O  
HETATM   39  C27 UNL     1      -7.034  -2.876   0.601  1.00  0.00           C  
HETATM   40  O5  UNL     1      -8.296  -2.575   0.361  1.00  0.00           O  
HETATM   41  C28 UNL     1      -9.332  -3.407   0.488  1.00  0.00           C  
HETATM   42  C29 UNL     1     -10.465  -2.944  -0.456  1.00  0.00           C  
HETATM   43  O6  UNL     1      -9.980  -2.962  -1.754  1.00  0.00           O  
HETATM   44  C30 UNL     1      -9.069  -4.835   0.147  1.00  0.00           C  
HETATM   45  O7  UNL     1     -10.094  -5.441  -0.572  1.00  0.00           O  
HETATM   46  C31 UNL     1      -7.718  -4.929  -0.599  1.00  0.00           C  
HETATM   47  O8  UNL     1      -7.454  -6.258  -0.817  1.00  0.00           O  
HETATM   48  C32 UNL     1      -6.711  -4.385   0.386  1.00  0.00           C  
HETATM   49  O9  UNL     1      -6.892  -4.979   1.631  1.00  0.00           O  
HETATM   50  C33 UNL     1      -4.112  -2.416   0.845  1.00  0.00           C  
HETATM   51  C34 UNL     1      -2.744  -2.127   0.916  1.00  0.00           C  
HETATM   52  O10 UNL     1      -0.232  -0.967  -1.437  1.00  0.00           O  
HETATM   53  H1  UNL     1       9.009   0.017   2.454  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.267   0.921   2.526  1.00  0.00           H  
HETATM   55  H3  UNL     1      12.103   0.562   0.976  1.00  0.00           H  
HETATM   56  H4  UNL     1      10.506   2.098  -0.694  1.00  0.00           H  
HETATM   57  H5  UNL     1       8.330   0.450  -1.586  1.00  0.00           H  
HETATM   58  H6  UNL     1       9.584   1.266  -2.571  1.00  0.00           H  
HETATM   59  H7  UNL     1      11.150  -0.595  -2.072  1.00  0.00           H  
HETATM   60  H8  UNL     1       9.659  -1.087  -2.981  1.00  0.00           H  
HETATM   61  H9  UNL     1      10.295  -2.696  -1.359  1.00  0.00           H  
HETATM   62  H10 UNL     1      10.059  -1.646   0.026  1.00  0.00           H  
HETATM   63  H11 UNL     1       8.300  -3.195  -0.351  1.00  0.00           H  
HETATM   64  H12 UNL     1       8.222  -2.773  -2.123  1.00  0.00           H  
HETATM   65  H13 UNL     1       6.386  -2.640  -1.130  1.00  0.00           H  
HETATM   66  H14 UNL     1       6.857   1.086   0.110  1.00  0.00           H  
HETATM   67  H15 UNL     1       4.877   2.328   0.209  1.00  0.00           H  
HETATM   68  H16 UNL     1       4.136   0.207  -2.588  1.00  0.00           H  
HETATM   69  H17 UNL     1       1.182  -1.670  -3.504  1.00  0.00           H  
HETATM   70  H18 UNL     1       2.561   1.241   1.204  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.050   0.064   1.593  1.00  0.00           H  
HETATM   72  H20 UNL     1      -2.774   1.139   1.060  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.592   2.947  -1.148  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.826   3.008   0.195  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.997   4.217  -0.044  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.640   5.077   0.046  1.00  0.00           H  
HETATM   77  H25 UNL     1      -1.306   3.497   2.282  1.00  0.00           H  
HETATM   78  H26 UNL     1      -2.896   4.300   2.364  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.279   5.687   3.389  1.00  0.00           H  
HETATM   80  H28 UNL     1      -0.045   5.466   2.113  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.415   6.854   1.103  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.562   8.922   3.076  1.00  0.00           H  
HETATM   83  H31 UNL     1      -2.136   9.542   1.111  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.363   9.807   0.923  1.00  0.00           H  
HETATM   85  H33 UNL     1      -0.068  -1.991   0.284  1.00  0.00           H  
HETATM   86  H34 UNL     1      -2.492  -0.349  -1.909  1.00  0.00           H  
HETATM   87  H35 UNL     1      -4.853  -0.861  -1.998  1.00  0.00           H  
HETATM   88  H36 UNL     1      -6.593  -2.611   1.598  1.00  0.00           H  
HETATM   89  H37 UNL     1      -9.798  -3.361   1.510  1.00  0.00           H  
HETATM   90  H38 UNL     1     -10.798  -1.944  -0.187  1.00  0.00           H  
HETATM   91  H39 UNL     1     -11.273  -3.662  -0.346  1.00  0.00           H  
HETATM   92  H40 UNL     1     -10.316  -3.747  -2.256  1.00  0.00           H  
HETATM   93  H41 UNL     1      -8.924  -5.417   1.092  1.00  0.00           H  
HETATM   94  H42 UNL     1      -9.823  -6.375  -0.817  1.00  0.00           H  
HETATM   95  H43 UNL     1      -7.785  -4.319  -1.532  1.00  0.00           H  
HETATM   96  H44 UNL     1      -6.485  -6.410  -1.029  1.00  0.00           H  
HETATM   97  H45 UNL     1      -5.659  -4.488   0.036  1.00  0.00           H  
HETATM   98  H46 UNL     1      -5.980  -5.145   1.996  1.00  0.00           H  
HETATM   99  H47 UNL     1      -4.566  -3.011   1.638  1.00  0.00           H  
HETATM  100  H48 UNL     1      -2.226  -2.515   1.782  1.00  0.00           H  
CONECT    1    2    2   53
CONECT    2    3    4
CONECT    3   54   55
CONECT    4    5   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65
CONECT   10   11   11   12
CONECT   12   13   13   66
CONECT   13   14   67
CONECT   14   15   15   20
CONECT   15   16   68
CONECT   16   17   18   18
CONECT   17   69
CONECT   18   19   52
CONECT   19   20   20   21
CONECT   20   70
CONECT   21   22   33   71
CONECT   22   23   23   24
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   81
CONECT   30   31   31   32
CONECT   31   82
CONECT   32   83   84
CONECT   33   34   52   85
CONECT   34   35   35   51
CONECT   35   36   86
CONECT   36   37   37   87
CONECT   37   38   50
CONECT   38   39
CONECT   39   40   48   88
CONECT   40   41
CONECT   41   42   44   89
CONECT   42   43   90   91
CONECT   43   92
CONECT   44   45   46   93
CONECT   45   94
CONECT   46   47   48   95
CONECT   47   96
CONECT   48   49   97
CONECT   49   98
CONECT   50   51   51   99
CONECT   51  100
END

HMDB0030462
     RDKit          3D
Hordatine A glucoside
100103  0  0  0  0  0  0  0  0999 V2000
    8.9445    0.3247    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    0.7244    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    0.7376    1.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    1.1644   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.5921   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -0.7159   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842   -1.7860   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589   -2.2618   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -1.5231   -0.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.7763   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -1.3382   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.6225   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.3073   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.7866   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.1598   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.4220   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.0462   -3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.4244   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.1834   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.7588    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.1273    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    1.3478    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.1980   -0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.7416    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    2.9895   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    4.2148    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    4.3744    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    5.5982    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    6.8226    1.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    8.0208    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    8.0366    2.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    9.2188    1.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -1.1104   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -1.3942   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.9289   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   -1.2335   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -1.9812   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -2.2048   -0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -2.8756    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -2.5751    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3322   -3.4068    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4647   -2.9439   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9796   -2.9625   -1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0694   -4.8347    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0938   -5.4415   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7185   -4.9292   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -6.2576   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -4.3852    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920   -4.9790    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -2.4159    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.1267    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.9670   -1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    0.0166    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669    0.9210    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030    0.5624    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5063    2.0979   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298    0.4499   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    1.2664   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   -0.5954   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -1.0866   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2949   -2.6955   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -1.6458    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -3.1947   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -2.7731   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859   -2.6403   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.0864    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.3285    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2066   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.6700   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    1.2408    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.0640    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.1388    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.9474   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    3.0078    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.2169   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    5.0766    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.4972    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.2997    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    5.6871    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    5.4663    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    6.8544    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    8.9221    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    9.5422    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    9.8067    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.9914    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.3485   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.8609   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934   -2.6112    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7984   -3.3612    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7977   -1.9441   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2732   -3.6622   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3157   -3.7470   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236   -5.4174    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8234   -6.3749   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7848   -4.3188   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853   -6.4096   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -4.4884    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -5.1454    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -3.0107    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.5147    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 30 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37 50  1  0
 50 51  2  0
 33 52  1  0
 20 14  1  0
 51 34  1  0
 52 18  1  0
 48 39  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 17 69  1  0
 20 70  1  0
 21 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 36 87  1  0
 39 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(4-Carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboximidate	HMDB

Chemical Formula

C₃₄H₄₈N₈O₁₀

Average Molecular Weight

728.7925

Monoisotopic Molecular Weight

728.349339796

IUPAC Name

N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

Traditional Name

N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C34H48N8O10/c35-33(36)41-13-3-1-11-39-24(45)10-5-18-15-21-25(31(49)40-12-2-4-14-42-34(37)38)29(52-30(21)22(44)16-18)19-6-8-20(9-7-19)50-32-28(48)27(47)26(46)23(17-43)51-32/h5-10,15-16,23,25-29,32,43-44,46-48H,1-4,11-14,17H2,(H,39,45)(H,40,49)(H4,35,36,41)(H4,37,38,42)/b10-5-

InChI Key

AMKZPEMQNDGSIL-YHYXMXQVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzofuran
Coumaran
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Guanidine
Oxacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Ether
Acetal
Polyol
Primary alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Imine
Alcohol
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030462)
Cytoplasm (HMDB: HMDB0030462)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030462)

Source

Endogenous

Endogenous (HMDB: HMDB0030462)

Plant

Plant (HMDB: HMDB0030462)
Poaceae (HMDB: HMDB0030462)

Exogenous

Food

Food (HMDB: HMDB0030462)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

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	0.069 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-2.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	12.2	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	310.84 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	209.09 m³·mol⁻¹	ChemAxon
Polarizability	76.26 Å³	ChemAxon
Number of Rings	4	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]+	261.438	30932474
DeepCCS	[M-H]-	259.613	30932474
DeepCCS	[M-2H]-	292.856	30932474
DeepCCS	[M+Na]+	267.044	30932474
AllCCS	[M+H]+	258.9	32859911
AllCCS	[M+H-H2O]+	258.6	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	248.8	32859911
AllCCS	[M+Na-2H]-	253.2	32859911
AllCCS	[M+HCOO]-	258.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hordatine A glucoside	NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	7389.0	Standard polar	33892256
Hordatine A glucoside	NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	5293.3	Standard non polar	33892256
Hordatine A glucoside	NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	7649.9	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 - Hordatine A glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hordatine A glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 10V, Positive-QTOF	splash10-004i-1900141400-3d0a43e68d3afb2b1444	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 20V, Positive-QTOF	splash10-01t9-3900240000-5002e83a5d413250c9a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 40V, Positive-QTOF	splash10-01t9-4910100000-35bd2efbb8545f84b179	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 10V, Negative-QTOF	splash10-05pc-1100069300-6c875388d58d815ef314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 20V, Negative-QTOF	splash10-0avi-5100097100-8d90bbd58f9a140b4b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 40V, Negative-QTOF	splash10-0pbc-8100910000-f2e98a867087be854256	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 10V, Positive-QTOF	splash10-004i-0000013900-a9eba7647d5809074a07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 20V, Positive-QTOF	splash10-000i-0000039200-4723e3823fc5976e4f1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 40V, Positive-QTOF	splash10-0ab9-4000197000-b7c55332deb4fb21a427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 10V, Negative-QTOF	splash10-004i-0100003900-b693f51f69c9caf74483	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 20V, Negative-QTOF	splash10-002o-2000029300-e7aba6c9830fea154de6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hordatine A glucoside 40V, Negative-QTOF	splash10-002f-8000195200-73215a1cf3d4a743e31a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB002331

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

131751024

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 Hordatine A glucoside (HMDB0030462)

MOL for HMDB0030462 (Hordatine A glucoside)

3D MOL for HMDB0030462 (Hordatine A glucoside)

3D SDF for HMDB0030462 (Hordatine A glucoside)

3D-SDF for HMDB0030462 (Hordatine A glucoside)

PDB for HMDB0030462 (Hordatine A glucoside)

3D PDB for HMDB0030462 (Hordatine A glucoside)

SMILES for HMDB0030462 (Hordatine A glucoside)

INCHI for HMDB0030462 (Hordatine A glucoside)

Structure for HMDB0030462 (Hordatine A glucoside)

3D Structure for HMDB0030462 (Hordatine A glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra