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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:32:33 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034648

Secondary Accession Numbers

HMDB34648

Metabolite Identification

Common Name

Soyasapogenol B

Description

Soyasapogenol B, also known as 24-hydroxysophoradiol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Soyasapogenol B is an extremely weak basic (essentially neutral) compound (based on its pKa). Soyasapogenol B is found in alfalfa. Soyasapogenol B is a constituent of soya bean saponin, Medicago, Astragalus, and Trifolium species.

Structure

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


  Mrv1652306222023402D          

 38 42  0  0  1  0            999 V2000
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 19  8  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  1  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  1  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  6  0  0  0
 28 18  1  1  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  6  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  1  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 23 32  1  1  0  0  0
 24 33  1  6  0  0  0
 20 34  1  1  0  0  0
 21 35  1  6  0  0  0
 22 36  1  6  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
M  END

HMDB0034648
     RDKit          3D
Soyasapogenol B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.9706    1.5709    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    1.0948   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    2.0005   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.0571    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.1049   -0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4541   -0.0640   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0932   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.1547   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.1926   -0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7850    0.1188   -0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3102   -1.1638   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2248   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.4136   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    1.1035   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3081   -0.0030   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.9671    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6616    2.3480    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.0937    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.1480    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.5348    0.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7463   -0.4930    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.9338    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -0.7330    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3985   -2.1165   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.1979    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6378    1.2139    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.9993    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.6954    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.3969   -0.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0483   -2.4909   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -1.3773   -0.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4362   -2.5832   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.2904   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    1.1189    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494    1.2944    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.6823    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    1.9153   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    3.0263   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.5660   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.9938   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.8742    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.0718   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.1870   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.6129   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    1.1423   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.2411   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.7671   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.9872   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8169   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.8641   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.1628   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.7868   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    2.4692   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    1.9462   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -0.0305   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.2537    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    2.7465    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.0037    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.0779    2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.6346    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -1.7555    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.4365    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.3531    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.0412    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.0227    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.4434    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -2.6166    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.7879    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.0733   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.4582    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.9815    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.3787    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.7643    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.3828    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.8224    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -1.5503    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.4898   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -2.1933   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.4875   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -1.1936    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.5689   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -0.4723   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741   -0.3272   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  0
 33 83  1  0
M  END


  Mrv1652306222023402D          

 38 42  0  0  1  0            999 V2000
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 19  8  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  1  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  1  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  6  0  0  0
 28 18  1  1  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  6  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  1  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 23 32  1  1  0  0  0
 24 33  1  6  0  0  0
 20 34  1  1  0  0  0
 21 35  1  6  0  0  0
 22 36  1  6  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034648

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@]([H])(O)[C@]4(C)CC[C@@]32C)[C@@]1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
YOQAQNKGFOLRGT-UXXABWCISA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.82463028271602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.891558610666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270342745780184

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485961382940463

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963417525702321

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
135.19749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
soyasapogenol B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034648
     RDKit          3D
Soyasapogenol B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.9706    1.5709    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    1.0948   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    2.0005   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.0571    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.1049   -0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4541   -0.0640   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0932   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.1547   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.1926   -0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7850    0.1188   -0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3102   -1.1638   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2248   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.4136   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    1.1035   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3081   -0.0030   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.9671    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6616    2.3480    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.0937    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.1480    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.5348    0.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7463   -0.4930    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.9338    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -0.7330    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3985   -2.1165   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.1979    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6378    1.2139    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.9993    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.6954    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.3969   -0.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0483   -2.4909   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -1.3773   -0.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4362   -2.5832   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.2904   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    1.1189    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494    1.2944    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.6823    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    1.9153   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    3.0263   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.5660   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.9938   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.8742    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.0718   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.1870   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.6129   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    1.1423   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.2411   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.7671   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.9872   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8169   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.8641   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.1628   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.7868   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    2.4692   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    1.9462   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -0.0305   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.2537    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    2.7465    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.0037    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.0779    2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.6346    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -1.7555    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.4365    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.3531    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.0412    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.0227    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.4434    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -2.6166    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.7879    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.0733   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.4582    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.9815    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.3787    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.7643    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.3828    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.8224    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -1.5503    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.4898   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -2.1933   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.4875   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -1.1936    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.5689   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -0.4723   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741   -0.3272   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      11.076  -5.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.791  -6.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574 -11.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.831 -11.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.883 -10.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.151 -11.847   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.114 -11.137   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.264  -7.136   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.644  -9.804   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.976  -9.804   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.574  -8.470   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   21                                                       
CONECT   11   12   23                                                       
CONECT   12   11   27                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   29                                                       
CONECT   16   20   25                                                       
CONECT   17   24   25                                                       
CONECT   18   28   31                                                       
CONECT   19    8   20   29                                                  
CONECT   20   16   19   26   34                                             
CONECT   21   10   27   28   35                                             
CONECT   22    9   27   30   36                                             
CONECT   23   11   28   32   37                                             
CONECT   24   17   26   33   38                                             
CONECT   25    1    2   16   17                                             
CONECT   26    3   14   20   24                                             
CONECT   27    4   12   21   22                                             
CONECT   28    5   18   21   23                                             
CONECT   29    6   15   19   30                                             
CONECT   30    7   13   22   29                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0034648
HETATM    1  C1  UNL     1      -5.971   1.571   0.620  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.038   1.095  -0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.172   2.001  -1.667  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.582   1.057   0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.939  -0.105  -0.693  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.454  -0.064  -0.640  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.800   0.093  -1.783  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.678   0.155  -1.906  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.260   0.193  -0.538  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.785   0.119  -0.549  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.310  -1.164  -1.053  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.225   1.225  -1.498  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.696   1.414  -1.510  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.430   1.103  -0.256  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.308  -0.003  -0.419  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.606   0.967   0.979  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.662   2.348   1.676  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.432   0.094   1.938  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.720  -1.148   1.436  1.00  0.00           O  
HETATM   20  C18 UNL     1       3.207   0.535   0.820  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.746  -0.493   1.821  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.354  -0.934   1.708  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.619  -0.733   0.446  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.399  -2.117  -0.193  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.804  -0.198   0.677  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.638   1.214   1.207  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.562  -0.999   1.669  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.777  -1.695   1.243  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.363  -1.397  -0.085  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.048  -2.491  -1.117  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.898  -1.377  -0.029  1.00  0.00           C  
HETATM   32  O3  UNL     1      -5.436  -2.583  -0.429  1.00  0.00           O  
HETATM   33  C30 UNL     1      -5.473  -0.290  -0.890  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.988   1.119   0.475  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.649   1.294   1.635  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.116   2.682   0.520  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.222   1.915  -2.009  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.873   3.026  -1.407  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.499   1.566  -2.453  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.097   1.994  -0.246  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.654   0.874   1.121  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.317  -0.072  -1.743  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.365   0.187  -2.718  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.095  -0.613  -2.569  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.914   1.142  -2.403  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.057   1.241  -0.158  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.581  -1.767  -1.639  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.148  -0.987  -1.792  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.634  -1.817  -0.222  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.924   0.864  -2.526  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.643   2.163  -1.332  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.163   0.787  -2.328  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.883   2.469  -1.874  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.170   1.946  -0.106  1.00  0.00           H  
HETATM   55  H22 UNL     1       6.653  -0.031  -1.339  1.00  0.00           H  
HETATM   56  H23 UNL     1       4.266   2.254   2.697  1.00  0.00           H  
HETATM   57  H24 UNL     1       5.692   2.746   1.632  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.999   3.004   1.076  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.974   0.078   2.946  1.00  0.00           H  
HETATM   60  H27 UNL     1       6.404   0.635   2.060  1.00  0.00           H  
HETATM   61  H28 UNL     1       5.886  -1.755   2.202  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.553   1.436   1.057  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.444  -1.353   1.751  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.941  -0.041   2.826  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.313  -2.023   2.025  1.00  0.00           H  
HETATM   66  H33 UNL     1       0.743  -0.443   2.527  1.00  0.00           H  
HETATM   67  H34 UNL     1      -0.492  -2.617   0.242  1.00  0.00           H  
HETATM   68  H35 UNL     1       1.262  -2.788   0.092  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.237  -2.073  -1.266  1.00  0.00           H  
HETATM   70  H37 UNL     1      -1.474   1.458   1.932  1.00  0.00           H  
HETATM   71  H38 UNL     1      -0.752   1.981   0.411  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.281   1.379   1.778  1.00  0.00           H  
HETATM   73  H40 UNL     1      -0.834  -1.764   2.082  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.798  -0.383   2.590  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.644  -2.822   1.277  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.613  -1.550   1.997  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.848  -2.490  -1.913  1.00  0.00           H  
HETATM   78  H45 UNL     1      -2.126  -2.193  -1.630  1.00  0.00           H  
HETATM   79  H46 UNL     1      -3.042  -3.487  -0.671  1.00  0.00           H  
HETATM   80  H47 UNL     1      -5.254  -1.194   1.012  1.00  0.00           H  
HETATM   81  H48 UNL     1      -5.807  -2.569  -1.349  1.00  0.00           H  
HETATM   82  H49 UNL     1      -5.303  -0.472  -1.978  1.00  0.00           H  
HETATM   83  H50 UNL     1      -6.574  -0.327  -0.754  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   33
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   29   42
CONECT    6    7    7   25
CONECT    7    8   43
CONECT    8    9   44   45
CONECT    9   10   23   46
CONECT   10   11   12   20
CONECT   11   47   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   16   54
CONECT   15   55
CONECT   16   17   18   20
CONECT   17   56   57   58
CONECT   18   19   59   60
CONECT   19   61
CONECT   20   21   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   27
CONECT   26   70   71   72
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30   31
CONECT   30   77   78   79
CONECT   31   32   33   80
CONECT   32   81
CONECT   33   82   83
END

HMDB0034648
     RDKit          3D
Soyasapogenol B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.9706    1.5709    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    1.0948   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    2.0005   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.0571    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.1049   -0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4541   -0.0640   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0932   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.1547   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.1926   -0.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7850    0.1188   -0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3102   -1.1638   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2248   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.4136   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    1.1035   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3081   -0.0030   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.9671    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6616    2.3480    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.0937    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.1480    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.5348    0.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7463   -0.4930    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.9338    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -0.7330    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3985   -2.1165   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.1979    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6378    1.2139    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.9993    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.6954    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.3969   -0.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0483   -2.4909   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -1.3773   -0.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4362   -2.5832   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.2904   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    1.1189    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494    1.2944    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.6823    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    1.9153   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    3.0263   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.5660   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.9938   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.8742    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.0718   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.1870   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.6129   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    1.1423   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.2411   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.7671   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.9872   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8169   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.8641   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.1628   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.7868   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    2.4692   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    1.9462   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -0.0305   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.2537    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    2.7465    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.0037    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.0779    2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.6346    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -1.7555    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.4365    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.3531    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.0412    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.0227    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.4434    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -2.6166    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.7879    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.0733   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.4582    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.9815    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.3787    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.7643    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.3828    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.8224    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -1.5503    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.4898   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -2.1933   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.4875   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -1.1936    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.5689   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -0.4723   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741   -0.3272   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Hydroxysophoradiol	ChEBI
Soyasapogenol-b	ChEBI
(3beta,4beta,22beta)-Olean-12-ene-3,22,23-triol	HMDB
(3Β,4β,22β)-olean-12-ene-3,22,23-triol	HMDB
3beta,22beta,24-Trihydroxyolean-12-ene	HMDB
3Β,22β,24-trihydroxyolean-12-ene	HMDB
Olean-12-en-3beta,22beta,24-triol	HMDB
Olean-12-en-3β,22β,24-triol	HMDB
Olean-12-ene-3beta,22beta,24-triol	HMDB
Olean-12-ene-3β,22β,24-triol	HMDB
Soyasapogenin b	HMDB
Soyasapogenol I	HMDB
Soyasapogenol B	HMDB

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.727

Monoisotopic Molecular Weight

458.37599547

IUPAC Name

(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol

Traditional Name

soyasapogenol B

CAS Registry Number

595-15-3

SMILES

[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

InChI Key

YOQAQNKGFOLRGT-UXXABWCISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

pentacyclic triterpenoid (CHEBI:9209 )
Dammarenes (C08980 )

Ontology

Not Available

Exogenous (HMDB: HMDB0034648)

Food

Nut

Acorn (FooDB: FOOD00282)
Peanut (FooDB: FOOD00016)
Cashew nut (FooDB: FOOD00011)
Brazil nut (FooDB: FOOD00024)
Almond (FooDB: FOOD00148)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	258 - 259 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0031 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	5.82	ALOGPS
logP	4.89	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.2 m³·mol⁻¹	ChemAxon
Polarizability	55.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	240.184	30932474
DeepCCS	[M+Na]+	214.261	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.7	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	215.0	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.	9.16 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3014 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3200.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	276.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	241.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	828.2 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	913.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1417.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	601.8 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	1891.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	595.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	203.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.0 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

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol B	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	2725.0	Standard polar	33892256
Soyasapogenol B	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	3699.0	Standard non polar	33892256
Soyasapogenol B	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	3927.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Soyasapogenol B,1TMS,isomer #1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C)C1	3714.2	Semi standard non polar	33892256
Soyasapogenol B,1TMS,isomer #2	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	3750.5	Semi standard non polar	33892256
Soyasapogenol B,1TMS,isomer #3	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[Si](C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	3738.7	Semi standard non polar	33892256
Soyasapogenol B,2TMS,isomer #1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C)C1	3714.1	Semi standard non polar	33892256
Soyasapogenol B,2TMS,isomer #2	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[Si](C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C)C1	3666.9	Semi standard non polar	33892256
Soyasapogenol B,2TMS,isomer #3	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@](C)(CO[Si](C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	3733.6	Semi standard non polar	33892256
Soyasapogenol B,3TMS,isomer #1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)[C@](C)(CO[Si](C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C)C1	3665.7	Semi standard non polar	33892256
Soyasapogenol B,1TBDMS,isomer #1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1	3963.8	Semi standard non polar	33892256
Soyasapogenol B,1TBDMS,isomer #2	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	3996.2	Semi standard non polar	33892256
Soyasapogenol B,1TBDMS,isomer #3	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	3989.4	Semi standard non polar	33892256
Soyasapogenol B,2TBDMS,isomer #1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1	4175.1	Semi standard non polar	33892256
Soyasapogenol B,2TBDMS,isomer #2	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1	4162.0	Semi standard non polar	33892256
Soyasapogenol B,2TBDMS,isomer #3	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	4205.0	Semi standard non polar	33892256
Soyasapogenol B,3TBDMS,isomer #1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1	4354.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (3 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasapogenol B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 10V, Positive-QTOF	splash10-006x-0000900000-2fc48e21e55611b63ab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 20V, Positive-QTOF	splash10-00dl-0021900000-52addc93ebec64414d6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 40V, Positive-QTOF	splash10-0v4l-1497400000-c27de81ed79f40b73292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 10V, Negative-QTOF	splash10-0a4i-0000900000-01030582404004ad5282	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 20V, Negative-QTOF	splash10-0a4r-0000900000-a318ff663fac4b5bb7a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 40V, Negative-QTOF	splash10-08i0-0001900000-9b953b18916be4d05d57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 10V, Negative-QTOF	splash10-0a4i-0000900000-2e8eabc98b7e3f409adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 20V, Negative-QTOF	splash10-0a4i-0000900000-f4d5ff942354965a0479	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 40V, Negative-QTOF	splash10-0a4i-0000900000-85f3e3f9f2c6c002e35c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 10V, Positive-QTOF	splash10-0abc-0000900000-83b5238e3b1963b51472	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 20V, Positive-QTOF	splash10-00dl-0322900000-7cdf6e41b37aaae050e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasapogenol B 40V, Positive-QTOF	splash10-00kf-2973000000-6f93c5f08d55f48fabac	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115012

PDB ID

Not Available

ChEBI ID

9209

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1844831

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 Soyasapogenol B (HMDB0034648)

MOL for HMDB0034648 (Soyasapogenol B)

3D MOL for HMDB0034648 (Soyasapogenol B)

3D SDF for HMDB0034648 (Soyasapogenol B)

3D-SDF for HMDB0034648 (Soyasapogenol B)

PDB for HMDB0034648 (Soyasapogenol B)

3D PDB for HMDB0034648 (Soyasapogenol B)

SMILES for HMDB0034648 (Soyasapogenol B)

INCHI for HMDB0034648 (Soyasapogenol B)

Structure for HMDB0034648 (Soyasapogenol B)

3D Structure for HMDB0034648 (Soyasapogenol B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra