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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:28:45 UTC

Update Date

2021-09-23 19:28:45 UTC

HMDB ID

HMDB0302658

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Soybean saponin BG

Description

Soybean saponin bg is a member of the class of compounds known as triterpene saponins. Triterpene saponins are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Soybean saponin bg is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Soybean saponin bg can be found in soy bean, which makes soybean saponin bg a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223412D          

 64 71  0  0  0  0            999 V2000
    5.0016    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    0.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    5.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    4.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    5.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    3.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    3.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -4.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -4.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -5.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -4.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  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 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 64  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  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
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 63  1  0  0  0  0
M  END

HMDB0302658
     RDKit          3D
Soybean saponin BG
138145  0  0  0  0  0  0  0  0999 V2000
    8.7662    1.0963   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.4471   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    2.4196   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    1.9160    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    0.8142    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    0.9775    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    0.6128    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.4415    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.1772   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.1848   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.9703    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.6528   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.6556    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.8026    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.0064    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    0.4433   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.4497    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.9512    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -1.5848    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.1130    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.6063    2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.2864    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.5138   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -0.3019   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.0192    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    0.2034    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -0.4596   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184    0.3086   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1365   -0.4027   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    0.1666   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3919    1.7134   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    2.2154   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778    3.0198   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.7158    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0192    2.1257    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    2.3688    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938    1.6207    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.1615    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -0.6688    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -1.7840    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -2.9641   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -2.1982    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -3.2357    2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -2.4792   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.7986   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -4.2065   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -4.9280   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -4.7403   -3.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -1.8754   -2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -2.2181   -3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.4766   -2.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.4705   -2.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.3502    2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.8201    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -1.2002    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -2.1340    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    0.0241    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    0.6512    3.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    1.5802    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885    1.6077    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    2.5982   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    3.6307    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    3.1780   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    4.5239   -1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    0.2659   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701    1.0240   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    0.9865   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    3.0739   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    2.7461    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    1.9712    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    1.4840    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.8332   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.0710   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.6818   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.5032   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.7712    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.3092    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.8763    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.3937   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.1707   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    1.1452   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -2.0054   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -1.6303    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -3.0823    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -2.2365    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.8431    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.5422    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.8691    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.1171    3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.3500    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.3085   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.6148   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005   -0.3821   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1710   -0.1629    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241223412D          

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M  END
> <DATABASE_ID>
HMDB0302658

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-49,51-56H,10-20H2,1-8H3,(H,57,58)

> <INCHI_KEY>
ZNWGBWWXJAYIOM-UHFFFAOYSA-N

> <FORMULA>
C47H74O17

> <MOLECULAR_WEIGHT>
911.0803

> <EXACT_MASS>
910.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.84797729950589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.140098826

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.05800285389697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410301541948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395296

> <JCHEM_POLAR_SURFACE_AREA>
271.5899999999999

> <JCHEM_REFRACTIVITY>
223.97630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302658
     RDKit          3D
Soybean saponin BG
138145  0  0  0  0  0  0  0  0999 V2000
    8.7662    1.0963   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.4471   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    2.4196   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    1.9160    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    0.8142    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    0.9775    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    0.6128    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.4415    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.1772   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.1848   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.9703    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.6528   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.6556    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.8026    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.0064    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    0.4433   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.4497    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.9512    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -1.5848    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.1130    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.6063    2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.2864    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.5138   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -0.3019   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.0192    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    0.2034    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -0.4596   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184    0.3086   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1365   -0.4027   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    0.1666   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3919    1.7134   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    2.2154   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778    3.0198   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.7158    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0192    2.1257    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8938    1.6207    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0690   -4.9280   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -4.7403   -3.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -1.8754   -2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4885    1.6077    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    2.5982   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    3.6307    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1553    1.9712    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    1.4840    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.8332   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0       9.336   7.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.338   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669   5.568   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.669   7.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.669   6.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   5.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.000   6.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.668   5.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   4.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000   3.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   4.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   5.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.669   3.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   2.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   1.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   0.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.333   1.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.333   3.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.333   4.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.989  -0.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.001   0.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.990  -0.230   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.507   0.037   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.992   9.829   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   8.648   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.013   9.829   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.001   4.028   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.333   3.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.333   1.718   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.668   0.951   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.000   1.721   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.000   3.261   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335   4.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.670   3.261   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.670   1.721   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   0.951   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   5.571   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.000   6.341   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.670   6.341   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002   4.031   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   0.951   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.335  -0.589   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.670  -1.359   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002  -0.589   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.337  -1.359   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.337  -2.899   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  -3.669   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.670  -2.899   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.669  -3.669   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002  -5.209   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335  -3.669   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335  -5.209   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.670  -5.979   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.670  -7.519   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.335  -8.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.000  -7.519   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.000  -5.979   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.002  -8.289   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.335  -9.829   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.668  -8.289   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.668  -5.209   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.088   2.170   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5   27                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   15   17   64                                             
CONECT   11   12                                                            
CONECT   12    2    5   11   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   10   14   16                                             
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20    9   19   21   29                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   19   22   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1    4   26   28                                             
CONECT   28   27                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   23   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   33   37   44                                                  
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   53                                                  
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   62                                                  
CONECT   59   54   58   63                                                  
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
CONECT   64   10                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

COMPND    HMDB0302658
HETATM    1  C1  UNL     1       8.766   1.096  -2.663  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.445   2.447  -2.063  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.461   2.420  -1.116  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.791   1.916   0.112  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.972   0.814   0.364  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.111   0.977   1.412  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.708   0.613   1.078  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.609  -0.441   0.175  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.896  -0.177  -0.964  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.733  -1.185  -0.973  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.956  -0.970   0.133  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.613  -0.653  -0.183  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.318   0.656   0.448  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.114   0.803   0.922  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.047   0.006   0.048  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.741   0.443  -1.384  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.723  -1.450   0.307  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.419  -1.951   1.520  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.884  -1.585   1.650  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.129  -0.113   1.512  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.579   0.606   2.732  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.496   0.286   0.214  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.211  -0.514  -0.852  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.682  -0.302  -0.892  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.293  -0.019   0.208  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.762   0.203   0.257  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.518  -0.460  -0.812  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.718   0.309  -1.340  1.00  0.00           C  
HETATM   29  C25 UNL     1     -10.137  -0.403  -2.640  1.00  0.00           C  
HETATM   30  C26 UNL     1     -10.891   0.167  -0.411  1.00  0.00           C  
HETATM   31  C27 UNL     1      -9.392   1.713  -1.726  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.194   2.215  -1.038  1.00  0.00           C  
HETATM   33  O5  UNL     1      -7.478   3.020  -1.608  1.00  0.00           O  
HETATM   34  C29 UNL     1      -7.906   1.716   0.333  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.019   2.126   1.256  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.629   2.369   0.794  1.00  0.00           C  
HETATM   37  C32 UNL     1      -5.894   1.621   1.878  1.00  0.00           C  
HETATM   38  C33 UNL     1      -5.595   0.161   1.485  1.00  0.00           C  
HETATM   39  C34 UNL     1      -6.319  -0.669   2.535  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.273  -1.784   0.307  1.00  0.00           C  
HETATM   41  C36 UNL     1       0.016  -2.964  -0.615  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.320  -2.198   1.633  1.00  0.00           C  
HETATM   43  O6  UNL     1      -0.319  -3.236   2.269  1.00  0.00           O  
HETATM   44  O7  UNL     1       3.284  -2.479  -0.886  1.00  0.00           O  
HETATM   45  C38 UNL     1       3.979  -2.799  -2.059  1.00  0.00           C  
HETATM   46  C39 UNL     1       4.370  -4.207  -2.044  1.00  0.00           C  
HETATM   47  O8  UNL     1       4.069  -4.928  -1.067  1.00  0.00           O  
HETATM   48  O9  UNL     1       5.071  -4.740  -3.105  1.00  0.00           O  
HETATM   49  C40 UNL     1       5.204  -1.875  -2.090  1.00  0.00           C  
HETATM   50  O10 UNL     1       6.073  -2.218  -3.122  1.00  0.00           O  
HETATM   51  C41 UNL     1       4.665  -0.477  -2.241  1.00  0.00           C  
HETATM   52  O11 UNL     1       5.586   0.470  -2.582  1.00  0.00           O  
HETATM   53  O12 UNL     1       3.944   0.350   2.228  1.00  0.00           O  
HETATM   54  C42 UNL     1       4.334  -0.820   2.854  1.00  0.00           C  
HETATM   55  C43 UNL     1       5.755  -1.200   2.639  1.00  0.00           C  
HETATM   56  O13 UNL     1       5.963  -2.134   1.636  1.00  0.00           O  
HETATM   57  C44 UNL     1       6.625   0.024   2.512  1.00  0.00           C  
HETATM   58  O14 UNL     1       6.656   0.651   3.756  1.00  0.00           O  
HETATM   59  C45 UNL     1       9.247   1.580   0.302  1.00  0.00           C  
HETATM   60  O15 UNL     1       9.488   1.608   1.696  1.00  0.00           O  
HETATM   61  C46 UNL     1      10.158   2.598  -0.306  1.00  0.00           C  
HETATM   62  O16 UNL     1      10.334   3.631   0.623  1.00  0.00           O  
HETATM   63  C47 UNL     1       9.690   3.178  -1.598  1.00  0.00           C  
HETATM   64  O17 UNL     1       9.304   4.524  -1.416  1.00  0.00           O  
HETATM   65  H1  UNL     1       8.331   0.266  -2.087  1.00  0.00           H  
HETATM   66  H2  UNL     1       9.870   1.024  -2.777  1.00  0.00           H  
HETATM   67  H3  UNL     1       8.354   0.986  -3.704  1.00  0.00           H  
HETATM   68  H4  UNL     1       8.043   3.074  -2.914  1.00  0.00           H  
HETATM   69  H5  UNL     1       7.573   2.746   0.850  1.00  0.00           H  
HETATM   70  H6  UNL     1       6.155   1.971   1.888  1.00  0.00           H  
HETATM   71  H7  UNL     1       4.196   1.484   0.621  1.00  0.00           H  
HETATM   72  H8  UNL     1       3.475   0.833  -1.023  1.00  0.00           H  
HETATM   73  H9  UNL     1       2.213  -1.071  -1.930  1.00  0.00           H  
HETATM   74  H10 UNL     1       0.609  -0.682  -1.290  1.00  0.00           H  
HETATM   75  H11 UNL     1       0.670   1.503  -0.176  1.00  0.00           H  
HETATM   76  H12 UNL     1       0.960   0.771   1.378  1.00  0.00           H  
HETATM   77  H13 UNL     1      -1.142   0.309   1.919  1.00  0.00           H  
HETATM   78  H14 UNL     1      -1.328   1.876   0.926  1.00  0.00           H  
HETATM   79  H15 UNL     1      -1.658  -0.394  -2.080  1.00  0.00           H  
HETATM   80  H16 UNL     1      -2.528   1.171  -1.769  1.00  0.00           H  
HETATM   81  H17 UNL     1      -0.854   1.145  -1.429  1.00  0.00           H  
HETATM   82  H18 UNL     1      -2.165  -2.005  -0.575  1.00  0.00           H  
HETATM   83  H19 UNL     1      -1.946  -1.630   2.473  1.00  0.00           H  
HETATM   84  H20 UNL     1      -2.462  -3.082   1.516  1.00  0.00           H  
HETATM   85  H21 UNL     1      -4.564  -2.237   1.087  1.00  0.00           H  
HETATM   86  H22 UNL     1      -4.125  -1.843   2.731  1.00  0.00           H  
HETATM   87  H23 UNL     1      -3.072   1.542   2.525  1.00  0.00           H  
HETATM   88  H24 UNL     1      -4.408   0.869   3.460  1.00  0.00           H  
HETATM   89  H25 UNL     1      -2.976  -0.117   3.362  1.00  0.00           H  
HETATM   90  H26 UNL     1      -3.690   1.350   0.031  1.00  0.00           H  
HETATM   91  H27 UNL     1      -3.842  -0.308  -1.873  1.00  0.00           H  
HETATM   92  H28 UNL     1      -4.098  -1.615  -0.738  1.00  0.00           H  
HETATM   93  H29 UNL     1      -6.200  -0.382  -1.877  1.00  0.00           H  
HETATM   94  H30 UNL     1      -8.171  -0.163   1.248  1.00  0.00           H  
HETATM   95  H31 UNL     1      -7.994  -0.847  -1.680  1.00  0.00           H  
HETATM   96  H32 UNL     1      -8.996  -1.395  -0.353  1.00  0.00           H  
HETATM   97  H33 UNL     1     -11.154  -0.092  -2.940  1.00  0.00           H  
HETATM   98  H34 UNL     1      -9.371  -0.151  -3.406  1.00  0.00           H  
HETATM   99  H35 UNL     1     -10.058  -1.494  -2.436  1.00  0.00           H  
HETATM  100  H36 UNL     1     -10.600  -0.271   0.569  1.00  0.00           H  
HETATM  101  H37 UNL     1     -11.671  -0.554  -0.800  1.00  0.00           H  
HETATM  102  H38 UNL     1     -11.404   1.135  -0.339  1.00  0.00           H  
HETATM  103  H39 UNL     1      -9.228   1.822  -2.833  1.00  0.00           H  
HETATM  104  H40 UNL     1     -10.274   2.354  -1.503  1.00  0.00           H  
HETATM  105  H41 UNL     1      -9.842   2.635   0.684  1.00  0.00           H  
HETATM  106  H42 UNL     1      -9.400   1.319   1.882  1.00  0.00           H  
HETATM  107  H43 UNL     1      -8.668   2.919   1.966  1.00  0.00           H  
HETATM  108  H44 UNL     1      -6.913   3.346   1.241  1.00  0.00           H  
HETATM  109  H45 UNL     1      -5.951   2.615  -0.056  1.00  0.00           H  
HETATM  110  H46 UNL     1      -4.905   2.117   1.960  1.00  0.00           H  
HETATM  111  H47 UNL     1      -6.389   1.706   2.850  1.00  0.00           H  
HETATM  112  H48 UNL     1      -5.696  -0.869   3.433  1.00  0.00           H  
HETATM  113  H49 UNL     1      -7.183  -0.069   2.958  1.00  0.00           H  
HETATM  114  H50 UNL     1      -6.779  -1.581   2.104  1.00  0.00           H  
HETATM  115  H51 UNL     1       0.286  -2.554  -1.613  1.00  0.00           H  
HETATM  116  H52 UNL     1      -0.901  -3.608  -0.683  1.00  0.00           H  
HETATM  117  H53 UNL     1       0.856  -3.563  -0.259  1.00  0.00           H  
HETATM  118  H54 UNL     1       1.350  -2.608   1.386  1.00  0.00           H  
HETATM  119  H55 UNL     1       0.548  -1.340   2.289  1.00  0.00           H  
HETATM  120  H56 UNL     1      -0.135  -3.201   3.224  1.00  0.00           H  
HETATM  121  H57 UNL     1       3.347  -2.509  -2.924  1.00  0.00           H  
HETATM  122  H58 UNL     1       4.829  -4.508  -4.076  1.00  0.00           H  
HETATM  123  H59 UNL     1       5.686  -1.982  -1.103  1.00  0.00           H  
HETATM  124  H60 UNL     1       6.872  -2.639  -2.711  1.00  0.00           H  
HETATM  125  H61 UNL     1       3.888  -0.531  -3.041  1.00  0.00           H  
HETATM  126  H62 UNL     1       5.402   0.813  -3.489  1.00  0.00           H  
HETATM  127  H63 UNL     1       3.699  -1.636   2.397  1.00  0.00           H  
HETATM  128  H64 UNL     1       4.077  -0.822   3.932  1.00  0.00           H  
HETATM  129  H65 UNL     1       6.112  -1.711   3.584  1.00  0.00           H  
HETATM  130  H66 UNL     1       5.244  -2.782   1.592  1.00  0.00           H  
HETATM  131  H67 UNL     1       7.646  -0.330   2.311  1.00  0.00           H  
HETATM  132  H68 UNL     1       6.574  -0.064   4.440  1.00  0.00           H  
HETATM  133  H69 UNL     1       9.485   0.541  -0.002  1.00  0.00           H  
HETATM  134  H70 UNL     1      10.340   1.165   1.910  1.00  0.00           H  
HETATM  135  H71 UNL     1      11.167   2.150  -0.449  1.00  0.00           H  
HETATM  136  H72 UNL     1      11.192   3.548   1.110  1.00  0.00           H  
HETATM  137  H73 UNL     1      10.443   3.129  -2.413  1.00  0.00           H  
HETATM  138  H74 UNL     1       9.102   4.637  -0.455  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   63   68
CONECT    3    4
CONECT    4    5   59   69
CONECT    5    6
CONECT    6    7   57   70
CONECT    7    8   53   71
CONECT    8    9
CONECT    9   10   51   72
CONECT   10   11   44   73
CONECT   11   12
CONECT   12   13   40   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   17   22
CONECT   16   79   80   81
CONECT   17   18   40   82
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   22   38
CONECT   21   87   88   89
CONECT   22   23   90
CONECT   23   24   91   92
CONECT   24   25   25   93
CONECT   25   26   38
CONECT   26   27   34   94
CONECT   27   28   95   96
CONECT   28   29   30   31
CONECT   29   97   98   99
CONECT   30  100  101  102
CONECT   31   32  103  104
CONECT   32   33   33   34
CONECT   34   35   36
CONECT   35  105  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39
CONECT   39  112  113  114
CONECT   40   41   42
CONECT   41  115  116  117
CONECT   42   43  118  119
CONECT   43  120
CONECT   44   45
CONECT   45   46   49  121
CONECT   46   47   47   48
CONECT   48  122
CONECT   49   50   51  123
CONECT   50  124
CONECT   51   52  125
CONECT   52  126
CONECT   53   54
CONECT   54   55  127  128
CONECT   55   56   57  129
CONECT   56  130
CONECT   57   58  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

HMDB0302658
     RDKit          3D
Soybean saponin BG
138145  0  0  0  0  0  0  0  0999 V2000
    8.7662    1.0963   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.4471   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    2.4196   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    1.9160    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    0.8142    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    0.9775    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    0.6128    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.4415    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.1772   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.1848   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.9703    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.6528   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.6556    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.8026    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.0064    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    0.4433   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.4497    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.9512    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -1.5848    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.1130    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.6063    2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.2864    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.5138   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -0.3019   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.0192    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621    0.2034    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -0.4596   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184    0.3086   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1365   -0.4027   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    0.1666   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3919    1.7134   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    2.2154   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778    3.0198   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.7158    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0192    2.1257    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    2.3688    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938    1.6207    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.1615    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -0.6688    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -1.7840    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -2.9641   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -2.1982    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -3.2357    2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -2.4792   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.7986   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -4.2065   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -4.9280   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -4.7403   -3.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -1.8754   -2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -2.2181   -3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.4766   -2.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.4705   -2.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.3502    2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.8201    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -1.2002    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -2.1340    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    0.0241    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    0.6512    3.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    1.5802    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885    1.6077    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    2.5982   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    3.6307    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    3.1780   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    4.5239   -1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    0.2659   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701    1.0240   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    0.9865   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    3.0739   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    2.7461    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    1.9712    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    1.4840    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.8332   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.0710   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.6818   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.5032   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.7712    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.3092    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.8763    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.3937   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.1707   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    1.1452   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -2.0054   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -1.6303    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -3.0823    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -2.2365    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.8431    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.5422    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.8691    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.1171    3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.3500    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.3085   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.6148   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005   -0.3821   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1710   -0.1629    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9939   -0.8471   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9963   -1.3949   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1543   -0.0917   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3709   -0.1514   -3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6712   -0.5540   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4037    1.1347   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2282    1.8224   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8421    2.6350    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3998    1.3187    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6676    2.9192    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9125    3.3464    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    2.6153   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    2.1175    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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Synonyms

Value	Source
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₇H₇₄O₁₇

Average Molecular Weight

911.0803

Monoisotopic Molecular Weight

910.492600942

IUPAC Name

5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-49,51-56H,10-20H2,1-8H3,(H,57,58)

InChI Key

ZNWGBWWXJAYIOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Soy bean (FooDB: FOOD00085)

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
logP	2.6	ALOGPS
logP	2.14	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	223.98 m³·mol⁻¹	ChemAxon
Polarizability	95.85 Å³	ChemAxon
Number of Rings	8	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
AllCCS	[M+H]+	297.03	32859911
AllCCS	[M+H-H2O]+	297.176	32859911
AllCCS	[M+Na]+	296.811	32859911
AllCCS	[M+NH4]+	296.864	32859911
AllCCS	[M-H]-	245.786	32859911
AllCCS	[M+Na-2H]-	251.903	32859911
AllCCS	[M+HCOO]-	258.621	32859911
DeepCCS	[M-2H]-	314.189	30932474
DeepCCS	[M+Na]+	288.679	30932474

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 - Soybean saponin BG 10V, Positive-QTOF	splash10-067v-0100905541-db820657b29fdf534a48	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 20V, Positive-QTOF	splash10-0ap1-0100904200-f960e6d1bc66d08fe512	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 40V, Positive-QTOF	splash10-0a59-0401903110-5e9c06a1c5a29052a681	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 10V, Negative-QTOF	splash10-08fs-3440906453-882701099b2a95a8d26b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 20V, Negative-QTOF	splash10-08i1-2830914310-71bcf4f0ec46f51604a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 40V, Negative-QTOF	splash10-08fs-6910711000-d8aa43fa9912f536fd4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 10V, Positive-QTOF	splash10-0295-0000003953-7886e99e5c646705ed46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 20V, Positive-QTOF	splash10-00ls-0810409800-3ae0453dd9dfd6c93bcc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 40V, Positive-QTOF	splash10-0fka-5940210641-7e26b1d4754e90d72c6b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 10V, Negative-QTOF	splash10-0a4m-0000011696-ac26d9d5baa35252d405	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 20V, Negative-QTOF	splash10-055b-7830004691-106c46470ba302fca117	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soybean saponin BG 40V, Negative-QTOF	splash10-053s-4900014010-829b78589576f0b583d5	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005654

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

78178264

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

Not Available

Showing metabocard for Soybean saponin BG (HMDB0302658)

MOL for HMDB0302658 (Soybean saponin BG)

3D MOL for HMDB0302658 (Soybean saponin BG)

3D SDF for HMDB0302658 (Soybean saponin BG)

3D-SDF for HMDB0302658 (Soybean saponin BG)

PDB for HMDB0302658 (Soybean saponin BG)

3D PDB for HMDB0302658 (Soybean saponin BG)

SMILES for HMDB0302658 (Soybean saponin BG)

INCHI for HMDB0302658 (Soybean saponin BG)

Structure for HMDB0302658 (Soybean saponin BG)

3D Structure for HMDB0302658 (Soybean saponin BG)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra