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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:32:52 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034651

Secondary Accession Numbers

HMDB34651

Metabolite Identification

Common Name

Soyasaponin III

Description

Soyasaponin III 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. Based on a literature review a small amount of articles have been published on Soyasaponin III.

Structure

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


  Mrv0541 05061310492D          

 56 62  0  0  0  0            999 V2000
    5.6054   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -5.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -6.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -6.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -7.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -5.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -6.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -4.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -6.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -6.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -7.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -8.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -3.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -5.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -7.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -6.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -5.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -4.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -6.0684    0.0000 O   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
 20  8  2  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 24  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37  1  1  0  0  0  0
 37  2  1  0  0  0  0
 37 16  1  0  0  0  0
 37 17  1  0  0  0  0
 38  3  1  0  0  0  0
 38 14  1  0  0  0  0
 38 21  1  0  0  0  0
 38 25  1  0  0  0  0
 39  4  1  0  0  0  0
 39 12  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  5  1  0  0  0  0
 40 19  1  0  0  0  0
 40 23  1  0  0  0  0
 40 26  1  0  0  0  0
 41  6  1  0  0  0  0
 41 15  1  0  0  0  0
 41 20  1  0  0  0  0
 42  7  1  0  0  0  0
 42 13  1  0  0  0  0
 42 24  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 19  1  0  0  0  0
 45 25  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 34  2  0  0  0  0
 52 34  1  0  0  0  0
 53 22  1  0  0  0  0
 53 35  1  0  0  0  0
 54 26  1  0  0  0  0
 54 36  1  0  0  0  0
 55 32  1  0  0  0  0
 55 36  1  0  0  0  0
 56 33  1  0  0  0  0
 56 35  1  0  0  0  0
M  END

HMDB0034651
     RDKit          3D
Soyasaponin III
124130  0  0  0  0  0  0  0  0999 V2000
    9.3788   -2.1590    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045   -1.0760    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431   -1.1551    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896    0.2854    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    0.7039   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270   -0.1722   -2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    0.8985   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    2.3696   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.4207   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.5662   -2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -0.2174   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -1.6938   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.0147    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.0545    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.0616    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.5435    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.5801    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -2.0507    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.1982    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.2090    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.4093    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.0835    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.8092    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.2986    3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    1.2946    3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    0.7839    4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291   -0.4100    4.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    1.6497    5.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    2.5648    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    3.2718    3.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    2.4043    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460    2.3057    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    1.1789    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272    0.1960    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984   -0.1090   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -1.4242   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4518   -2.1834   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -3.6171   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064   -3.7178   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428   -1.7467   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7192   -2.1070   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4311   -0.2310   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960    0.1572   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    0.3116   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813   -0.0356    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.4181   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.8636   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.2797   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.5705   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.2377   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.6357   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.0065   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.2485   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    1.7224   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    0.1168    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.2526    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -1.7488   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -2.5725   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014   -3.0066    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -0.1665    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -1.7803    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   -1.6984    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0901    0.2204    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    1.0569    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    1.6977   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558    0.2831   -2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    2.9544   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    2.8118   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    2.5048    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -0.6320   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.9866   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.1009   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764    1.6110   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -1.9326   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -2.1413   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -2.2800   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.2093    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    0.9400    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.8345    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -1.5869    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -2.2485    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.6796    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -2.3889    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    1.2778    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.0482    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.2899    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.1884    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.4794    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    1.7430    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.5480    4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    1.5591    6.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    3.2420    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    3.5651    4.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199    3.3443    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480    2.1323    2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    1.5623   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    0.5082   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859   -2.1876    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971   -4.0539   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650   -4.2780   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120   -4.6477   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -2.2138   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4061   -1.7546   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310492D          

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M  END
> <DATABASE_ID>
HMDB0034651

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)

> <INCHI_KEY>
OKIHRVKXRCAJFQ-UHFFFAOYSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.9809

> <EXACT_MASS>
796.460906884

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
87.97788542049132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-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-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.6701618573333326

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.101798758632482

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410302384616

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687361

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
199.89150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034651
     RDKit          3D
Soyasaponin III
124130  0  0  0  0  0  0  0  0999 V2000
    9.3788   -2.1590    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0647   -1.7972   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.463  -0.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.484  -0.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.807  -5.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.805  -5.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.461 -10.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.806  -8.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.475  -6.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.473  -4.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.139  -5.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.139  -9.788   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.138  -7.478   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.471  -6.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.473  -9.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.474  -6.708   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.140  -7.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.140  -2.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.807  -2.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.198 -11.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.482 -10.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.806  -5.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.140  -4.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.864 -12.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.805  -9.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.139  -6.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.807  -4.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.138  -9.018   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.864 -13.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.531 -14.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.197  -7.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.197  -9.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.197 -13.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.863  -6.708   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.863  -9.788   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.863  -5.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.197 -12.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.530  -9.018   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.474  -2.088   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.474  -5.168   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.805  -7.478   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.471  -9.788   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.806  -6.708   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.473  -7.478   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.532 -12.098   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.008 -12.415   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.141  -5.168   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.198 -14.408   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.531 -15.948   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.531  -6.708   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.531  -9.788   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.863 -14.408   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.197  -4.398   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.530  -4.398   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.531 -11.328   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.196  -9.788   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.530  -7.478   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.863 -11.328   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8    9   20                                                       
CONECT    9    8   24                                                       
CONECT   10   13   23                                                       
CONECT   11   12   26                                                       
CONECT   12   11   39                                                       
CONECT   13   10   42                                                       
CONECT   14   15   38                                                       
CONECT   15   14   41                                                       
CONECT   16   21   37                                                       
CONECT   17   25   37                                                       
CONECT   18   22   43                                                       
CONECT   19   40   44                                                       
CONECT   20    8   21   41                                                  
CONECT   21   16   20   38                                                  
CONECT   22   18   27   53                                                  
CONECT   23   10   39   40                                                  
CONECT   24    9   39   42                                                  
CONECT   25   17   38   45                                                  
CONECT   26   11   40   54                                                  
CONECT   27   22   28   46                                                  
CONECT   28   27   31   47                                                  
CONECT   29   30   32   48                                                  
CONECT   30   29   33   49                                                  
CONECT   31   28   35   50                                                  
CONECT   32   29   34   55                                                  
CONECT   33   30   36   56                                                  
CONECT   34   32   51   52                                                  
CONECT   35   31   53   56                                                  
CONECT   36   33   54   55                                                  
CONECT   37    1    2   16   17                                             
CONECT   38    3   14   21   25                                             
CONECT   39    4   12   23   24                                             
CONECT   40    5   19   23   26                                             
CONECT   41    6   15   20   42                                             
CONECT   42    7   13   24   41                                             
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   34                                                            
CONECT   52   34                                                            
CONECT   53   22   35                                                       
CONECT   54   26   36                                                       
CONECT   55   32   36                                                       
CONECT   56   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0034651
HETATM    1  C1  UNL     1       9.379  -2.159   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.504  -1.076   0.649  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.543  -1.155   2.152  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.990   0.285   0.221  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.431   0.704  -1.125  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.827  -0.172  -2.109  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.921   0.899  -1.074  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.626   2.370  -0.818  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.256   0.421  -2.321  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.780   0.566  -2.252  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.168  -0.217  -1.127  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.242  -1.694  -1.448  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.936  -0.015   0.137  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.379   0.055   1.338  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.919  -0.062   1.573  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.257  -0.543   0.305  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.779  -0.580   0.550  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.499  -2.051   0.939  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.413   0.198   1.794  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.029  -0.209   2.126  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.956   0.409   1.096  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.248  -0.084   1.233  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.144   0.809   1.794  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.520   0.299   3.045  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.149   1.295   3.766  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.364   0.784   4.471  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.729  -0.410   4.390  1.00  0.00           O  
HETATM   28  O5  UNL     1      -7.121   1.650   5.244  1.00  0.00           O  
HETATM   29  C24 UNL     1      -5.407   2.565   3.039  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.369   3.272   3.771  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.949   2.404   1.642  1.00  0.00           C  
HETATM   32  O7  UNL     1      -7.346   2.306   1.647  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.316   1.179   0.966  1.00  0.00           C  
HETATM   34  O8  UNL     1      -6.227   0.196   0.722  1.00  0.00           O  
HETATM   35  C27 UNL     1      -6.498  -0.109  -0.569  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.307  -1.424  -0.929  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.452  -2.183  -0.967  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.066  -3.617  -1.265  1.00  0.00           C  
HETATM   39  O10 UNL     1      -6.406  -3.718  -2.495  1.00  0.00           O  
HETATM   40  C30 UNL     1      -8.443  -1.747  -2.011  1.00  0.00           C  
HETATM   41  O11 UNL     1      -9.719  -2.107  -1.572  1.00  0.00           O  
HETATM   42  C31 UNL     1      -8.431  -0.231  -2.151  1.00  0.00           C  
HETATM   43  O12 UNL     1      -7.496   0.157  -3.107  1.00  0.00           O  
HETATM   44  C32 UNL     1      -7.957   0.312  -0.820  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.781  -0.036   0.222  1.00  0.00           O  
HETATM   46  C33 UNL     1      -1.421   0.418  -0.274  1.00  0.00           C  
HETATM   47  C34 UNL     1      -1.484   1.864  -0.823  1.00  0.00           C  
HETATM   48  C35 UNL     1      -2.469  -0.280  -1.171  1.00  0.00           C  
HETATM   49  O14 UNL     1      -2.714  -1.570  -0.789  1.00  0.00           O  
HETATM   50  C36 UNL     1      -0.115  -0.238  -0.559  1.00  0.00           C  
HETATM   51  C37 UNL     1       0.536   0.636  -1.642  1.00  0.00           C  
HETATM   52  C38 UNL     1       1.846  -0.006  -2.047  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.752   0.248  -0.846  1.00  0.00           C  
HETATM   54  C40 UNL     1       2.814   1.722  -0.622  1.00  0.00           C  
HETATM   55  C41 UNL     1       6.434   0.117   0.094  1.00  0.00           C  
HETATM   56  C42 UNL     1       7.070  -1.253   0.197  1.00  0.00           C  
HETATM   57  H1  UNL     1      10.407  -1.749  -0.001  1.00  0.00           H  
HETATM   58  H2  UNL     1       9.002  -2.572  -0.874  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.401  -3.007   0.813  1.00  0.00           H  
HETATM   60  H4  UNL     1       8.468  -0.167   2.643  1.00  0.00           H  
HETATM   61  H5  UNL     1       7.678  -1.780   2.508  1.00  0.00           H  
HETATM   62  H6  UNL     1       9.457  -1.698   2.506  1.00  0.00           H  
HETATM   63  H7  UNL     1      10.090   0.220   0.084  1.00  0.00           H  
HETATM   64  H8  UNL     1       8.819   1.057   0.991  1.00  0.00           H  
HETATM   65  H9  UNL     1       8.885   1.698  -1.351  1.00  0.00           H  
HETATM   66  H10 UNL     1       8.656   0.283  -2.985  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.592   2.954  -0.895  1.00  0.00           H  
HETATM   68  H12 UNL     1       5.935   2.812  -1.553  1.00  0.00           H  
HETATM   69  H13 UNL     1       6.305   2.505   0.226  1.00  0.00           H  
HETATM   70  H14 UNL     1       6.528  -0.632  -2.522  1.00  0.00           H  
HETATM   71  H15 UNL     1       6.607   0.987  -3.234  1.00  0.00           H  
HETATM   72  H16 UNL     1       4.363   0.101  -3.197  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.476   1.611  -2.281  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.990  -1.933  -2.221  1.00  0.00           H  
HETATM   75  H19 UNL     1       3.297  -2.141  -1.755  1.00  0.00           H  
HETATM   76  H20 UNL     1       4.568  -2.280  -0.538  1.00  0.00           H  
HETATM   77  H21 UNL     1       5.062   0.209   2.211  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.562   0.940   1.880  1.00  0.00           H  
HETATM   79  H23 UNL     1       2.812  -0.835   2.370  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.677  -1.587   0.157  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.732  -2.248   1.992  1.00  0.00           H  
HETATM   82  H26 UNL     1       1.223  -2.680   0.350  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.485  -2.389   0.586  1.00  0.00           H  
HETATM   84  H28 UNL     1       0.408   1.278   1.658  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.983  -0.048   2.685  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.049  -1.290   2.179  1.00  0.00           H  
HETATM   87  H31 UNL     1      -1.220   0.188   3.145  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.037   1.479   1.469  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.582   1.743   2.011  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.432   1.548   4.605  1.00  0.00           H  
HETATM   91  H35 UNL     1      -7.051   1.559   6.254  1.00  0.00           H  
HETATM   92  H36 UNL     1      -4.515   3.242   2.991  1.00  0.00           H  
HETATM   93  H37 UNL     1      -5.908   3.565   4.619  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.720   3.344   1.097  1.00  0.00           H  
HETATM   95  H39 UNL     1      -7.648   2.132   2.574  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.951   1.562  -0.008  1.00  0.00           H  
HETATM   97  H41 UNL     1      -5.917   0.508  -1.315  1.00  0.00           H  
HETATM   98  H42 UNL     1      -7.886  -2.188   0.054  1.00  0.00           H  
HETATM   99  H43 UNL     1      -6.397  -4.054  -0.506  1.00  0.00           H  
HETATM  100  H44 UNL     1      -7.965  -4.278  -1.319  1.00  0.00           H  
HETATM  101  H45 UNL     1      -6.112  -4.648  -2.623  1.00  0.00           H  
HETATM  102  H46 UNL     1      -8.180  -2.214  -2.963  1.00  0.00           H  
HETATM  103  H47 UNL     1     -10.406  -1.755  -2.179  1.00  0.00           H  
HETATM  104  H48 UNL     1      -9.435   0.173  -2.335  1.00  0.00           H  
HETATM  105  H49 UNL     1      -7.873   0.782  -3.778  1.00  0.00           H  
HETATM  106  H50 UNL     1      -7.934   1.417  -0.908  1.00  0.00           H  
HETATM  107  H51 UNL     1      -9.384   0.705   0.426  1.00  0.00           H  
HETATM  108  H52 UNL     1      -0.784   2.524  -0.325  1.00  0.00           H  
HETATM  109  H53 UNL     1      -1.523   1.893  -1.911  1.00  0.00           H  
HETATM  110  H54 UNL     1      -2.509   2.209  -0.484  1.00  0.00           H  
HETATM  111  H55 UNL     1      -3.378   0.338  -1.282  1.00  0.00           H  
HETATM  112  H56 UNL     1      -2.048  -0.351  -2.220  1.00  0.00           H  
HETATM  113  H57 UNL     1      -2.485  -2.256  -1.464  1.00  0.00           H  
HETATM  114  H58 UNL     1      -0.289  -1.209  -1.131  1.00  0.00           H  
HETATM  115  H59 UNL     1      -0.101   0.597  -2.551  1.00  0.00           H  
HETATM  116  H60 UNL     1       0.759   1.646  -1.305  1.00  0.00           H  
HETATM  117  H61 UNL     1       1.644  -1.060  -2.223  1.00  0.00           H  
HETATM  118  H62 UNL     1       2.215   0.539  -2.939  1.00  0.00           H  
HETATM  119  H63 UNL     1       2.673   2.297  -1.560  1.00  0.00           H  
HETATM  120  H64 UNL     1       3.824   2.051  -0.236  1.00  0.00           H  
HETATM  121  H65 UNL     1       2.106   2.108   0.133  1.00  0.00           H  
HETATM  122  H66 UNL     1       6.787   0.675   1.010  1.00  0.00           H  
HETATM  123  H67 UNL     1       6.478  -1.829   0.935  1.00  0.00           H  
HETATM  124  H68 UNL     1       7.065  -1.797  -0.747  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   56
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6    7   65
CONECT    6   66
CONECT    7    8    9   55
CONECT    8   67   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   13   53
CONECT   12   74   75   76
CONECT   13   14   14   55
CONECT   14   15   77
CONECT   15   16   78   79
CONECT   16   17   53   80
CONECT   17   18   19   50
CONECT   18   81   82   83
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   46   88
CONECT   22   23
CONECT   23   24   33   89
CONECT   24   25
CONECT   25   26   29   90
CONECT   26   27   27   28
CONECT   28   91
CONECT   29   30   31   92
CONECT   30   93
CONECT   31   32   33   94
CONECT   32   95
CONECT   33   34   96
CONECT   34   35
CONECT   35   36   44   97
CONECT   36   37
CONECT   37   38   40   98
CONECT   38   39   99  100
CONECT   39  101
CONECT   40   41   42  102
CONECT   41  103
CONECT   42   43   44  104
CONECT   43  105
CONECT   44   45  106
CONECT   45  107
CONECT   46   47   48   50
CONECT   47  108  109  110
CONECT   48   49  111  112
CONECT   49  113
CONECT   50   51  114
CONECT   51   52  115  116
CONECT   52   53  117  118
CONECT   53   54
CONECT   54  119  120  121
CONECT   55   56  122
CONECT   56  123  124
END

HMDB0034651
     RDKit          3D
Soyasaponin III
124130  0  0  0  0  0  0  0  0999 V2000
    9.3788   -2.1590    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045   -1.0760    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431   -1.1551    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896    0.2854    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    0.7039   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270   -0.1722   -2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    0.8985   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    2.3696   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.4207   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.5662   -2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -0.2174   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -1.6938   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.0147    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.0545    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.0616    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.5435    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.5801    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -2.0507    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.1982    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.2090    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.4093    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.0835    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.8092    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.2986    3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    1.2946    3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    0.7839    4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291   -0.4100    4.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    1.6497    5.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    2.5648    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    3.2718    3.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    2.4043    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460    2.3057    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    1.1789    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272    0.1960    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984   -0.1090   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -1.4242   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4518   -2.1834   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -3.6171   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064   -3.7178   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428   -1.7467   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7192   -2.1070   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4311   -0.2310   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960    0.1572   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    0.3116   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813   -0.0356    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.4181   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.8636   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.2797   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.5705   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.2377   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.6357   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.0065   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.2485   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    1.7224   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    0.1168    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.2526    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -1.7488   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -2.5725   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014   -3.0066    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -0.1665    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -1.7803    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   -1.6984    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0901    0.2204    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    1.0569    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    1.6977   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5922    2.9544   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    2.8118   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0476   -0.3505   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2885   -1.2091   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7591    1.6457   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -1.0600   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.5390   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.2966   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    2.0512   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.1083    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.6747    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -1.8294    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -1.7972   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxy-6-{[9-hydroxy-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-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₄₂H₆₈O₁₄

Average Molecular Weight

796.9809

Monoisotopic Molecular Weight

796.460906884

IUPAC Name

3,4-dihydroxy-6-{[9-hydroxy-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-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

55304-02-4

SMILES

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)

InChI Key

OKIHRVKXRCAJFQ-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
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Hydroxy acid
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 216 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	2.77	ALOGPS
logP	1.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.89 m³·mol⁻¹	ChemAxon
Polarizability	87.98 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	307.834	30932474
DeepCCS	[M+Na]+	282.399	30932474
AllCCS	[M+H]+	276.9	32859911
AllCCS	[M+H-H2O]+	276.8	32859911
AllCCS	[M+NH4]+	277.0	32859911
AllCCS	[M+Na]+	277.0	32859911
AllCCS	[M-H]-	238.3	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	249.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Soyasaponin III	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1	3654.5	Standard polar	33892256
Soyasaponin III	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1	5370.3	Standard non polar	33892256
Soyasaponin III	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1	6285.1	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 - Soyasaponin III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin III GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Soyasaponin III 6V, Negative-QTOF	splash10-0002-0000000900-6b02df8abfbd501b5f6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Soyasaponin III 6V, Positive-QTOF	splash10-0002-0000000900-b613e3711e2180442e52	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 10V, Positive-QTOF	splash10-07dp-0100916800-b11a016e5ca8617b1cb0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 20V, Positive-QTOF	splash10-05mo-0100904100-14221350835468fa0d25	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 40V, Positive-QTOF	splash10-0ar3-1401902000-bb4f6211b113b54d0e55	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 10V, Negative-QTOF	splash10-0571-0400607900-43d8cacf2079f6f69ca6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 20V, Negative-QTOF	splash10-05p9-2600924200-21426ffbc0f37bf6e715	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 40V, Negative-QTOF	splash10-056r-5600910000-d3b74d7047057b17365d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 10V, Negative-QTOF	splash10-0002-0000002900-d5a0da087a3ef0f5345c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 20V, Negative-QTOF	splash10-052b-4100003900-f450c6601b6641201b08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 40V, Negative-QTOF	splash10-0a4i-8100019000-91c9237c47a17b9baa7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 10V, Positive-QTOF	splash10-01r2-0000201900-d0a0aa71b326d39b718e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 20V, Positive-QTOF	splash10-00dj-0320712900-7c34e02f1e8d08f93ac8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin III 40V, Positive-QTOF	splash10-0a73-3630059000-456b26676c2dca5dacc2	2021-09-22	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

FDB013175

KNApSAcK ID

C00058135

Chemspider ID

14978449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13326389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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Showing metabocard for Soyasaponin III (HMDB0034651)

MOL for HMDB0034651 (Soyasaponin III)

3D MOL for HMDB0034651 (Soyasaponin III)

3D SDF for HMDB0034651 (Soyasaponin III)

3D-SDF for HMDB0034651 (Soyasaponin III)

PDB for HMDB0034651 (Soyasaponin III)

3D PDB for HMDB0034651 (Soyasaponin III)

SMILES for HMDB0034651 (Soyasaponin III)

INCHI for HMDB0034651 (Soyasaponin III)

Structure for HMDB0034651 (Soyasaponin III)

3D Structure for HMDB0034651 (Soyasaponin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra