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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:01 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039165

Secondary Accession Numbers

HMDB39165

Metabolite Identification

Common Name

Capsianoside VI

Description

Capsianoside VI belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Capsianoside VI.

Structure

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


  Mrv0541 05061310532D          

 64 67  0  0  0  0            999 V2000
    5.1927    2.7770    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    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
   -3.5724   -2.8875    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    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
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    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
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  2  0  0  0  0
 21 14  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23  4  1  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 25  6  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 33  1  0  0  0  0
 39 29  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44  7  1  0  0  0  0
 44  8  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 38  1  0  0  0  0
 57 19  1  0  0  0  0
 57 41  1  0  0  0  0
 58 20  1  0  0  0  0
 58 40  1  0  0  0  0
 59 24  1  0  0  0  0
 59 40  1  0  0  0  0
 60 25  1  0  0  0  0
 60 41  1  0  0  0  0
 61 26  1  0  0  0  0
 61 43  1  0  0  0  0
 62 27  1  0  0  0  0
 62 42  1  0  0  0  0
 63 39  1  0  0  0  0
 63 42  1  0  0  0  0
 64 43  1  0  0  0  0
 64 44  1  0  0  0  0
M  END

HMDB0039165
     RDKit          3D
Capsianoside VI
138141  0  0  0  0  0  0  0  0999 V2000
   10.8330    3.5549   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1948    2.3798   -2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413    1.9935   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    3.2464   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287    1.4873   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    1.0521   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    0.6207   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.5739   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -1.4803    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -1.1437   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -0.3455   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    0.8461   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.9338   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    2.2489    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.2389   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -0.2128   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.5540   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.3177   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.6005    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.9708   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.6072   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    0.2339   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -0.0637    1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -1.4246    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -1.7435    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -2.2653    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -3.4239    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -1.5920   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.7342   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4225   -2.5537   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4117   -1.7826   -1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2280   -1.2234   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1185   -0.1444   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8983    0.3861   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7592    1.3814   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4472    2.6281   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0886    3.0215    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4893    2.3804    2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5769    2.9028    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0158    2.2923    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1132    2.0972   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2694    2.9049   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1838    0.9633   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6734    0.3502   -1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577   -2.2886    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3855   -2.2525   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5289   -3.6366   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -4.4136   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0338   -3.6580   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566   -4.9258   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -0.1176   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    0.1265   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7034    1.0435   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8230    0.5219    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6437   -0.8798    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6035   -1.5156    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7322   -3.0144    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   -3.7994    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722   -1.1810    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374   -1.2887    3.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2186    0.2168    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5084    0.2108    2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875    0.6048    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8062    1.8539    0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0695    3.8527   -4.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981    4.2679   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    1.6753   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    3.7291   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    3.0141    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    3.9918   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    2.2862   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4241    0.6124   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6830    1.8874    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079    0.2140    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    1.3155   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009   -1.6540   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401   -1.0621    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -2.4679    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -1.6047    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -2.0573   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0025   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -0.0028   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.7215   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    2.9604    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    2.1646    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.7088   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.1833   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -0.4470    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.3353   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -0.2358   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.4953   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    1.5053    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.8797    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.6603    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.9179   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    3.0624   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.3500   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -1.7264    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310532D          

 64 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039165

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O20/c1-8-44(7,64-43-37(55)33(51)30(48)26(18-45)61-43)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)19-57-41-38(56)39(29(47)25(6)60-41)63-42-36(54)34(52)31(49)27(62-42)20-58-40-35(53)32(50)28(46)24(5)59-40/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17-20H2,2-7H3/b21-12-,22-16+,23-15+

> <INCHI_KEY>
WZQKUYVRQLGXCB-PRMGPUFCSA-N

> <FORMULA>
C44H74O20

> <MOLECULAR_WEIGHT>
923.0464

> <EXACT_MASS>
922.477344808

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
97.66808638557973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.3033728033333337

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.092211368737782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677245377026896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486682235931447

> <JCHEM_POLAR_SURFACE_AREA>
316.6000000000001

> <JCHEM_REFRACTIVITY>
226.15230000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039165
     RDKit          3D
Capsianoside VI
138141  0  0  0  0  0  0  0  0999 V2000
   10.8330    3.5549   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1948    2.3798   -2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413    1.9935   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    3.2464   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287    1.4873   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.693   5.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.543   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.463   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.671  10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   44                                                            
CONECT    8    1   44                                                       
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   17                                                       
CONECT   12    9   21                                                       
CONECT   13    9   22                                                       
CONECT   14   10   21                                                       
CONECT   15   10   23                                                       
CONECT   16   11   22                                                       
CONECT   17   11   44                                                       
CONECT   18   26   45                                                       
CONECT   19   23   57                                                       
CONECT   20   27   58                                                       
CONECT   21    2   12   14                                                  
CONECT   22    3   13   16                                                  
CONECT   23    4   15   19                                                  
CONECT   24    5   28   59                                                  
CONECT   25    6   29   60                                                  
CONECT   26   18   30   61                                                  
CONECT   27   20   31   62                                                  
CONECT   28   24   32   46                                                  
CONECT   29   25   39   47                                                  
CONECT   30   26   33   48                                                  
CONECT   31   27   34   49                                                  
CONECT   32   28   35   50                                                  
CONECT   33   30   37   51                                                  
CONECT   34   31   36   52                                                  
CONECT   35   32   40   53                                                  
CONECT   36   34   42   54                                                  
CONECT   37   33   43   55                                                  
CONECT   38   39   41   56                                                  
CONECT   39   29   38   63                                                  
CONECT   40   35   58   59                                                  
CONECT   41   38   57   60                                                  
CONECT   42   36   62   63                                                  
CONECT   43   37   61   64                                                  
CONECT   44    7    8   17   64                                             
CONECT   45   18                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   19   41                                                       
CONECT   58   20   40                                                       
CONECT   59   24   40                                                       
CONECT   60   25   41                                                       
CONECT   61   26   43                                                       
CONECT   62   27   42                                                       
CONECT   63   39   42                                                       
CONECT   64   43   44                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

COMPND    HMDB0039165
HETATM    1  C1  UNL     1      10.833   3.555  -3.051  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.195   2.380  -2.624  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.841   1.994  -1.181  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.819   3.246  -0.360  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.429   1.487  -1.329  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.736   1.052  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.348   0.621  -0.522  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.861  -0.574  -0.254  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.805  -1.480   0.527  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.573  -1.144  -0.591  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.573  -0.346  -1.323  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.019   0.846  -0.715  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.726   0.934  -0.309  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.358   2.249   0.278  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.831  -0.239  -0.383  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.670  -0.213  -1.251  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.516   0.554  -1.242  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.172   1.318  -0.431  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.732   1.600   0.928  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.486   1.971  -0.883  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.545   1.607  -0.110  1.00  0.00           O  
HETATM   22  C21 UNL     1      -3.772   0.234  -0.018  1.00  0.00           C  
HETATM   23  O2  UNL     1      -3.884  -0.064   1.327  1.00  0.00           O  
HETATM   24  C22 UNL     1      -3.817  -1.425   1.518  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.331  -1.743   1.744  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.377  -2.265   0.425  1.00  0.00           C  
HETATM   27  O3  UNL     1      -5.003  -3.424   0.947  1.00  0.00           O  
HETATM   28  C25 UNL     1      -5.361  -1.592  -0.481  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.681  -1.734  -0.031  1.00  0.00           O  
HETATM   30  C26 UNL     1      -7.423  -2.554  -0.850  1.00  0.00           C  
HETATM   31  O5  UNL     1      -8.412  -1.783  -1.488  1.00  0.00           O  
HETATM   32  C27 UNL     1      -9.228  -1.223  -0.521  1.00  0.00           C  
HETATM   33  C28 UNL     1     -10.118  -0.144  -1.135  1.00  0.00           C  
HETATM   34  O6  UNL     1     -10.898   0.386  -0.117  1.00  0.00           O  
HETATM   35  C29 UNL     1     -11.759   1.381  -0.600  1.00  0.00           C  
HETATM   36  O7  UNL     1     -11.447   2.628  -0.119  1.00  0.00           O  
HETATM   37  C30 UNL     1     -12.089   3.022   1.025  1.00  0.00           C  
HETATM   38  C31 UNL     1     -11.489   2.380   2.273  1.00  0.00           C  
HETATM   39  C32 UNL     1     -13.577   2.903   1.014  1.00  0.00           C  
HETATM   40  O8  UNL     1     -14.016   2.292   2.197  1.00  0.00           O  
HETATM   41  C33 UNL     1     -14.113   2.097  -0.124  1.00  0.00           C  
HETATM   42  O9  UNL     1     -14.269   2.905  -1.236  1.00  0.00           O  
HETATM   43  C34 UNL     1     -13.184   0.963  -0.447  1.00  0.00           C  
HETATM   44  O10 UNL     1     -13.673   0.350  -1.614  1.00  0.00           O  
HETATM   45  C35 UNL     1     -10.158  -2.289   0.011  1.00  0.00           C  
HETATM   46  O11 UNL     1     -11.385  -2.252  -0.655  1.00  0.00           O  
HETATM   47  C36 UNL     1      -9.529  -3.637  -0.050  1.00  0.00           C  
HETATM   48  O12 UNL     1     -10.014  -4.414  -1.112  1.00  0.00           O  
HETATM   49  C37 UNL     1      -8.034  -3.658  -0.047  1.00  0.00           C  
HETATM   50  O13 UNL     1      -7.657  -4.926  -0.538  1.00  0.00           O  
HETATM   51  C38 UNL     1      -5.121  -0.118  -0.668  1.00  0.00           C  
HETATM   52  O14 UNL     1      -5.002   0.126  -2.031  1.00  0.00           O  
HETATM   53  O15 UNL     1      11.703   1.043  -0.812  1.00  0.00           O  
HETATM   54  C39 UNL     1      11.823   0.522   0.408  1.00  0.00           C  
HETATM   55  O16 UNL     1      11.644  -0.880   0.322  1.00  0.00           O  
HETATM   56  C40 UNL     1      11.603  -1.516   1.528  1.00  0.00           C  
HETATM   57  C41 UNL     1      11.732  -3.014   1.209  1.00  0.00           C  
HETATM   58  O17 UNL     1      11.713  -3.799   2.340  1.00  0.00           O  
HETATM   59  C42 UNL     1      12.672  -1.181   2.506  1.00  0.00           C  
HETATM   60  O18 UNL     1      12.137  -1.289   3.789  1.00  0.00           O  
HETATM   61  C43 UNL     1      13.219   0.217   2.367  1.00  0.00           C  
HETATM   62  O19 UNL     1      14.508   0.211   2.912  1.00  0.00           O  
HETATM   63  C44 UNL     1      13.287   0.605   0.928  1.00  0.00           C  
HETATM   64  O20 UNL     1      13.806   1.854   0.694  1.00  0.00           O  
HETATM   65  H1  UNL     1      11.069   3.853  -4.064  1.00  0.00           H  
HETATM   66  H2  UNL     1      10.298   4.268  -2.436  1.00  0.00           H  
HETATM   67  H3  UNL     1      11.715   1.675  -3.209  1.00  0.00           H  
HETATM   68  H4  UNL     1       9.817   3.729  -0.531  1.00  0.00           H  
HETATM   69  H5  UNL     1      10.846   3.014   0.717  1.00  0.00           H  
HETATM   70  H6  UNL     1      11.570   3.992  -0.667  1.00  0.00           H  
HETATM   71  H7  UNL     1       8.768   2.286  -1.785  1.00  0.00           H  
HETATM   72  H8  UNL     1       9.424   0.612  -2.029  1.00  0.00           H  
HETATM   73  H9  UNL     1       8.683   1.887   0.649  1.00  0.00           H  
HETATM   74  H10 UNL     1       9.208   0.214   0.448  1.00  0.00           H  
HETATM   75  H11 UNL     1       6.761   1.315  -1.087  1.00  0.00           H  
HETATM   76  H12 UNL     1       8.701  -1.654  -0.129  1.00  0.00           H  
HETATM   77  H13 UNL     1       8.040  -1.062   1.506  1.00  0.00           H  
HETATM   78  H14 UNL     1       7.348  -2.468   0.690  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.142  -1.605   0.344  1.00  0.00           H  
HETATM   80  H16 UNL     1       5.781  -2.057  -1.231  1.00  0.00           H  
HETATM   81  H17 UNL     1       3.794  -1.002  -1.740  1.00  0.00           H  
HETATM   82  H18 UNL     1       5.141  -0.003  -2.294  1.00  0.00           H  
HETATM   83  H19 UNL     1       4.637   1.722  -0.569  1.00  0.00           H  
HETATM   84  H20 UNL     1       3.188   2.960   0.256  1.00  0.00           H  
HETATM   85  H21 UNL     1       2.016   2.165   1.330  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.545   2.709  -0.328  1.00  0.00           H  
HETATM   87  H23 UNL     1       2.457  -1.183  -0.544  1.00  0.00           H  
HETATM   88  H24 UNL     1       1.512  -0.447   0.699  1.00  0.00           H  
HETATM   89  H25 UNL     1       0.299  -1.335  -1.266  1.00  0.00           H  
HETATM   90  H26 UNL     1       1.082  -0.236  -2.372  1.00  0.00           H  
HETATM   91  H27 UNL     1      -1.109   0.495  -2.267  1.00  0.00           H  
HETATM   92  H28 UNL     1      -1.637   1.505   1.619  1.00  0.00           H  
HETATM   93  H29 UNL     1      -0.033   0.880   1.301  1.00  0.00           H  
HETATM   94  H30 UNL     1      -0.421   2.660   1.088  1.00  0.00           H  
HETATM   95  H31 UNL     1      -2.607   1.918  -1.958  1.00  0.00           H  
HETATM   96  H32 UNL     1      -2.290   3.062  -0.654  1.00  0.00           H  
HETATM   97  H33 UNL     1      -3.018  -0.350  -0.542  1.00  0.00           H  
HETATM   98  H34 UNL     1      -4.299  -1.726   2.500  1.00  0.00           H  
HETATM   99  H35 UNL     1      -2.206  -2.632   2.399  1.00  0.00           H  
HETATM  100  H36 UNL     1      -1.827  -0.883   2.227  1.00  0.00           H  
HETATM  101  H37 UNL     1      -1.822  -1.930   0.782  1.00  0.00           H  
HETATM  102  H38 UNL     1      -3.526  -2.632  -0.223  1.00  0.00           H  
HETATM  103  H39 UNL     1      -4.406  -3.783   1.674  1.00  0.00           H  
HETATM  104  H40 UNL     1      -5.302  -2.154  -1.461  1.00  0.00           H  
HETATM  105  H41 UNL     1      -6.745  -2.977  -1.650  1.00  0.00           H  
HETATM  106  H42 UNL     1      -8.659  -0.733   0.297  1.00  0.00           H  
HETATM  107  H43 UNL     1     -10.706  -0.565  -1.971  1.00  0.00           H  
HETATM  108  H44 UNL     1      -9.492   0.682  -1.530  1.00  0.00           H  
HETATM  109  H45 UNL     1     -11.561   1.436  -1.715  1.00  0.00           H  
HETATM  110  H46 UNL     1     -11.864   4.125   1.133  1.00  0.00           H  
HETATM  111  H47 UNL     1     -11.642   3.099   3.104  1.00  0.00           H  
HETATM  112  H48 UNL     1     -12.008   1.456   2.555  1.00  0.00           H  
HETATM  113  H49 UNL     1     -10.407   2.263   2.093  1.00  0.00           H  
HETATM  114  H50 UNL     1     -14.091   3.890   0.982  1.00  0.00           H  
HETATM  115  H51 UNL     1     -13.701   2.741   3.003  1.00  0.00           H  
HETATM  116  H52 UNL     1     -15.090   1.666   0.186  1.00  0.00           H  
HETATM  117  H53 UNL     1     -13.450   3.479  -1.311  1.00  0.00           H  
HETATM  118  H54 UNL     1     -13.253   0.193   0.366  1.00  0.00           H  
HETATM  119  H55 UNL     1     -12.966   0.146  -2.259  1.00  0.00           H  
HETATM  120  H56 UNL     1     -10.405  -1.976   1.069  1.00  0.00           H  
HETATM  121  H57 UNL     1     -11.490  -2.945  -1.338  1.00  0.00           H  
HETATM  122  H58 UNL     1      -9.876  -4.186   0.878  1.00  0.00           H  
HETATM  123  H59 UNL     1     -10.117  -5.373  -0.835  1.00  0.00           H  
HETATM  124  H60 UNL     1      -7.716  -3.655   1.029  1.00  0.00           H  
HETATM  125  H61 UNL     1      -7.365  -5.538   0.159  1.00  0.00           H  
HETATM  126  H62 UNL     1      -5.921   0.504  -0.221  1.00  0.00           H  
HETATM  127  H63 UNL     1      -4.467  -0.641  -2.398  1.00  0.00           H  
HETATM  128  H64 UNL     1      11.209   0.873   1.231  1.00  0.00           H  
HETATM  129  H65 UNL     1      10.581  -1.424   2.004  1.00  0.00           H  
HETATM  130  H66 UNL     1      12.720  -3.136   0.721  1.00  0.00           H  
HETATM  131  H67 UNL     1      10.968  -3.322   0.465  1.00  0.00           H  
HETATM  132  H68 UNL     1      12.488  -4.434   2.359  1.00  0.00           H  
HETATM  133  H69 UNL     1      13.517  -1.916   2.462  1.00  0.00           H  
HETATM  134  H70 UNL     1      12.806  -1.395   4.490  1.00  0.00           H  
HETATM  135  H71 UNL     1      12.616   0.973   2.907  1.00  0.00           H  
HETATM  136  H72 UNL     1      15.198   0.291   2.189  1.00  0.00           H  
HETATM  137  H73 UNL     1      13.863  -0.172   0.400  1.00  0.00           H  
HETATM  138  H74 UNL     1      13.498   2.174  -0.189  1.00  0.00           H  
CONECT    1    2    2   65   66
CONECT    2    3   67
CONECT    3    4    5   53
CONECT    4   68   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8    8   75
CONECT    8    9   10
CONECT    9   76   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   13   83
CONECT   13   14   15
CONECT   14   84   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   18   91
CONECT   18   19   20
CONECT   19   92   93   94
CONECT   20   21   95   96
CONECT   21   22
CONECT   22   23   51   97
CONECT   23   24
CONECT   24   25   26   98
CONECT   25   99  100  101
CONECT   26   27   28  102
CONECT   27  103
CONECT   28   29   51  104
CONECT   29   30
CONECT   30   31   49  105
CONECT   31   32
CONECT   32   33   45  106
CONECT   33   34  107  108
CONECT   34   35
CONECT   35   36   43  109
CONECT   36   37
CONECT   37   38   39  110
CONECT   38  111  112  113
CONECT   39   40   41  114
CONECT   40  115
CONECT   41   42   43  116
CONECT   42  117
CONECT   43   44  118
CONECT   44  119
CONECT   45   46   47  120
CONECT   46  121
CONECT   47   48   49  122
CONECT   48  123
CONECT   49   50  124
CONECT   50  125
CONECT   51   52  126
CONECT   52  127
CONECT   53   54
CONECT   54   55   63  128
CONECT   55   56
CONECT   56   57   59  129
CONECT   57   58  130  131
CONECT   58  132
CONECT   59   60   61  133
CONECT   60  134
CONECT   61   62   63  135
CONECT   62  136
CONECT   63   64  137
CONECT   64  138
END

HMDB0039165
     RDKit          3D
Capsianoside VI
138141  0  0  0  0  0  0  0  0999 V2000
   10.8330    3.5549   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1948    2.3798   -2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413    1.9935   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    3.2464   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287    1.4873   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    1.0521   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    0.6207   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.5739   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -1.4803    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -1.1437   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -0.3455   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    0.8461   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.9338   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    2.2489    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.2389   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -0.2128   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.5540   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.3177   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.6005    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.9708   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.6072   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    0.2339   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -0.0637    1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -1.4246    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -1.7435    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -2.2653    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -3.4239    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -1.5920   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.7342   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4225   -2.5537   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4117   -1.7826   -1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2280   -1.2234   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1185   -0.1444   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8983    0.3861   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7592    1.3814   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4472    2.6281   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0886    3.0215    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4893    2.3804    2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5769    2.9028    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0158    2.2923    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1132    2.0972   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2694    2.9049   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1838    0.9633   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6734    0.3502   -1.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577   -2.2886    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3855   -2.2525   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5289   -3.6366   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -4.4136   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0338   -3.6580   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566   -4.9258   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -0.1176   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    0.1265   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7034    1.0435   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8230    0.5219    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6437   -0.8798    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6035   -1.5156    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7322   -3.0144    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   -3.7994    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722   -1.1810    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374   -1.2887    3.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2186    0.2168    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5084    0.2108    2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875    0.6048    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8062    1.8539    0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0695    3.8527   -4.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981    4.2679   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    1.6753   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    3.7291   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    3.0141    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    3.9918   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    2.2862   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4241    0.6124   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6830    1.8874    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079    0.2140    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    1.3155   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009   -1.6540   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401   -1.0621    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -2.4679    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -1.6047    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -2.0573   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0025   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -0.0028   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.7215   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    2.9604    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    2.1646    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.7088   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.1833   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -0.4470    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.3353   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -0.2358   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.4953   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    1.5053    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.8797    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.6603    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.9179   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    3.0624   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.3500   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -1.7264    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.6319    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.8832    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -1.9295    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -2.6323   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -3.7833    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019   -2.1543   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446   -2.9768   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6589   -0.7330    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4918    0.6824   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5614    1.4358   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4897   -2.9448   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7159   -3.6545    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648   -5.5379    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209    0.5039   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -0.6415   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2085    0.8729    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810   -1.4240    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4876   -4.4341    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5167   -1.9157    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8059   -1.3952    4.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8630   -0.1716    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4979    2.1741   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Capsianside VI	HMDB

Chemical Formula

C₄₄H₇₄O₂₀

Average Molecular Weight

923.0464

Monoisotopic Molecular Weight

922.477344808

IUPAC Name

2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H74O20/c1-8-44(7,64-43-37(55)33(51)30(48)26(18-45)61-43)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)19-57-41-38(56)39(29(47)25(6)60-41)63-42-36(54)34(52)31(49)27(62-42)20-58-40-35(53)32(50)28(46)24(5)59-40/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17-20H2,2-7H3/b21-12-,22-16+,23-15+

InChI Key

WZQKUYVRQLGXCB-PRMGPUFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039165)

Source

Endogenous

Endogenous (HMDB: HMDB0039165)

Plant

Plant (HMDB: HMDB0039165)

Animal

Animal (HMDB: HMDB0039165)

Exogenous

Food

Food (HMDB: HMDB0039165)

Vegetable

Fruit vegetable

Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039165)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039165)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039165)

Lipid metabolism pathway (HMDB: HMDB0039165)

Cellular process

Cell signaling (HMDB: HMDB0039165)

Biochemical process

Lipid transport (HMDB: HMDB0039165)

Role

Biological role

Energy source (HMDB: HMDB0039165)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039165)

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	0.4 g/L	ALOGPS
logP	0.49	ALOGPS
logP	-0.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	316.6 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	226.15 m³·mol⁻¹	ChemAxon
Polarizability	97.67 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]+	287.174	30932474
DeepCCS	[M-H]-	285.108	30932474
DeepCCS	[M-2H]-	318.749	30932474
DeepCCS	[M+Na]+	292.97	30932474
AllCCS	[M+H]+	292.8	32859911
AllCCS	[M+H-H2O]+	293.0	32859911
AllCCS	[M+NH4]+	292.6	32859911
AllCCS	[M+Na]+	292.5	32859911
AllCCS	[M-H]-	288.4	32859911
AllCCS	[M+Na-2H]-	295.3	32859911
AllCCS	[M+HCOO]-	302.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.08 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5718 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.61 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	263.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3526.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	206.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	466.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	562.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	589.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1076.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	517.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	990.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	384.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 10V, Positive-QTOF	splash10-0pvm-0220843907-bc7edae8a6c1de64f83c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 20V, Positive-QTOF	splash10-0udj-0332923300-64209cea5063ada91870	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 40V, Positive-QTOF	splash10-0udj-1522911101-f58a01faacfe45bcd0b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 10V, Negative-QTOF	splash10-11b9-3511313519-8f7e0d07502cfb0501b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 20V, Negative-QTOF	splash10-0ika-3902424413-5d42111b97877192fcd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 40V, Negative-QTOF	splash10-03dm-4603915100-d2485e1a07764a0201f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 10V, Negative-QTOF	splash10-00di-0100500049-50372b5b2387e255a38e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 20V, Negative-QTOF	splash10-03k9-5301212294-e8273f6824224b706d20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 40V, Negative-QTOF	splash10-0zfr-3309812000-ec4d835bdda055881b04	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 10V, Positive-QTOF	splash10-0075-0822962703-0a17045b88690a8114f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 20V, Positive-QTOF	splash10-00ds-0892641301-a7d3008d848e74eefb63	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsianoside VI 40V, Positive-QTOF	splash10-05n1-5950412300-5ecaabf54e6f2a9a73b8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB018690

KNApSAcK ID

C00055451

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

131752567

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Capsianoside VI (HMDB0039165)

MOL for HMDB0039165 (Capsianoside VI)

3D MOL for HMDB0039165 (Capsianoside VI)

3D SDF for HMDB0039165 (Capsianoside VI)

3D-SDF for HMDB0039165 (Capsianoside VI)

PDB for HMDB0039165 (Capsianoside VI)

3D PDB for HMDB0039165 (Capsianoside VI)

SMILES for HMDB0039165 (Capsianoside VI)

INCHI for HMDB0039165 (Capsianoside VI)

Structure for HMDB0039165 (Capsianoside VI)

3D Structure for HMDB0039165 (Capsianoside VI)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra