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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:29:12 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035488

Secondary Accession Numbers

HMDB35488

Metabolite Identification

Common Name

(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]

Description

(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308302D          

 53 60  0  0  0  0            999 V2000
   -0.5621   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825   -8.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -5.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801   -3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231   -7.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061   -8.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934   -6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4032   -3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595   -9.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   -9.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873   -5.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534   -8.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170   -6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   -5.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -4.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -3.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995   -7.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892  -10.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9364  -10.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109   -5.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6770   -8.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -3.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -8.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401   -5.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703   -7.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 17  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 19  1  0  0  0  0
 29 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 36 27  1  0  0  0  0
 37  5  1  0  0  0  0
 37 10  1  0  0  0  0
 37 22  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 38 37  1  0  0  0  0
 39 11  1  0  0  0  0
 39 18  1  0  0  0  0
 40 15  1  0  0  0  0
 41 26  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 38  1  0  0  0  0
 48 16  1  0  0  0  0
 48 39  1  0  0  0  0
 49 19  1  0  0  0  0
 49 34  1  0  0  0  0
 50 20  1  0  0  0  0
 50 35  1  0  0  0  0
 51 25  1  0  0  0  0
 51 35  1  0  0  0  0
 52 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 24  1  0  0  0  0
 53 39  1  0  0  0  0
M  END

HMDB0035488
     RDKit          3D
(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]
117124  0  0  0  0  0  0  0  0999 V2000
  -11.4837    0.1951    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791   -0.4852    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369    0.5340    2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.3263    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400    0.4002    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849   -0.3406    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987   -1.2377    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4216   -0.5697    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -1.0475   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141   -1.7180   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -0.8489   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.9654   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.0840    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -2.3866   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -3.3761    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.1243    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.7736    1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.4235   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.2186    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -0.5055    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.4194    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -1.6251    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.6566    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -1.9605   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -2.0262   -1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -0.3153    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389   -0.5301    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    0.1402   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   -0.6993   -1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    0.0959   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   -0.8139   -3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0840    1.0030   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    0.4279   -2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    1.0235   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6368   -0.0756    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    1.1515    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048    2.4622   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    0.3715    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    1.5039    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.6880    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    1.8696    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    0.9990    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.2731   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.0349   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.1780   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.2756   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    1.5279   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.4802   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.5407   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    0.8147    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    0.2774   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955    1.1020   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.5551   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7207    0.0963    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4285    1.3038    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3144   -0.2263    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2731   -1.2067    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2674    0.0388    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5801    1.2729    3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0555    2.1217    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7035    1.8378    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971   -1.7970    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5286   -1.9596    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -1.6566   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -2.7135   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -1.8743    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.9905   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -1.2993   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -2.9839    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.7582    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.7434   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -3.7313    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.6239    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -1.8268   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.2831    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.0123   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.1330   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -2.4101    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.1891   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -2.9385   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3757    0.3607   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    0.7239   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054    0.7459   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -0.3632   -4.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -1.7840   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -1.0414   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068    2.0354   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0180    1.1123   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120    1.9396    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -0.4264   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0093    2.9319    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.3212    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    1.8026    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.7955    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.3824    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    1.8736    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    1.0212    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    2.0066    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.8228   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.5039   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.0660   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.2126   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.4470    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308302D          

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M  END
> <DATABASE_ID>
HMDB0035488

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3

> <INCHI_KEY>
GBRQGKIXYHHYOW-UHFFFAOYSA-N

> <FORMULA>
C39H64O14

> <MOLECULAR_WEIGHT>
756.9171

> <EXACT_MASS>
756.429606756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
82.95081860640347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.5311262326666665

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.453435595604663

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927935350902002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378057603453

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994

> <JCHEM_REFRACTIVITY>
185.54480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035488
     RDKit          3D
(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]
117124  0  0  0  0  0  0  0  0999 V2000
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    6.7990   -2.7360   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9483    0.7239   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054    0.7459   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -0.3632   -4.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -1.7840   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -1.0414   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068    2.0354   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0180    1.1123   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120    1.9396    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -0.4264   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    0.9376    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    2.9319    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.3212    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    1.8026    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.7955    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.3824    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    1.8736    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    1.0212    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    2.0066    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.8228   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.5039   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.0660   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.2126   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.4470    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    1.8124   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.3937   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    1.0189   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    2.4773   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.0355    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    1.0974    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.7266    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -0.0129   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4527    0.9976   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4388    2.9695    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    3.0357   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    2.8883    0.1255 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      -1.049  -9.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.373 -10.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.647 -16.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.664 -10.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.416 -10.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.446  -9.996   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.491  -9.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.879 -10.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.342 -10.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.954  -9.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.966  -9.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.415  -6.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.091  -6.454   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.336  -7.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.030 -13.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.014  -7.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.470  -8.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.605  -9.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.185 -16.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.182  -8.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.724  -7.448   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.570  -8.734   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.187  -7.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.723  -7.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.721 -12.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.953  -5.982   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.973  -8.681   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.031 -17.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.568 -17.562   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.950 -10.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.260 -16.186   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.103  -9.573   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.258 -12.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.413 -14.899   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.566  -9.663   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.495  -8.913   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.108  -8.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.799  -7.269   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.510  -8.306   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.492 -13.791   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.644  -4.606   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.340 -19.028   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.415 -18.849   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.487 -10.771   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.797 -16.096   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.795  -8.197   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.490  -5.892   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.534  -7.114   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.876 -14.989   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.720  -8.376   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.875 -11.039   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.105 -13.523   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.201  -6.929   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   11   17                                                       
CONECT    7   10   20                                                       
CONECT    8    9   22                                                       
CONECT    9    8   36                                                       
CONECT   10    7   37                                                       
CONECT   11    6   39                                                       
CONECT   12   21   26                                                       
CONECT   13   23   24                                                       
CONECT   14   20   38                                                       
CONECT   15   25   40                                                       
CONECT   16   17   48                                                       
CONECT   17    1    6   16                                                  
CONECT   18    2   27   39                                                  
CONECT   19    3   28   49                                                  
CONECT   20    7   14   50                                                  
CONECT   21   12   22   23                                                  
CONECT   22    8   21   37                                                  
CONECT   23   13   21   36                                                  
CONECT   24   13   27   53                                                  
CONECT   25   15   33   51                                                  
CONECT   26   12   38   41                                                  
CONECT   27   18   24   36                                                  
CONECT   28   19   29   42                                                  
CONECT   29   28   31   43                                                  
CONECT   30   32   33   44                                                  
CONECT   31   29   34   45                                                  
CONECT   32   30   35   46                                                  
CONECT   33   25   30   52                                                  
CONECT   34   31   49   52                                                  
CONECT   35   32   50   51                                                  
CONECT   36    4    9   23   27                                             
CONECT   37    5   10   22   38                                             
CONECT   38   14   26   37   47                                             
CONECT   39   11   18   48   53                                             
CONECT   40   15                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   38                                                            
CONECT   48   16   39                                                       
CONECT   49   19   34                                                       
CONECT   50   20   35                                                       
CONECT   51   25   35                                                       
CONECT   52   33   34                                                       
CONECT   53   24   39                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0035488
HETATM    1  C1  UNL     1     -11.484   0.195   2.095  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.179  -0.485   2.442  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.137   0.534   2.837  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.785   1.326   1.603  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.340   0.400   0.525  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.485  -0.341   0.142  1.00  0.00           O  
HETATM    7  C6  UNL     1      -9.699  -1.238   1.214  1.00  0.00           C  
HETATM    8  O2  UNL     1      -7.422  -0.570   0.926  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.872  -1.047  -0.250  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.514  -1.718  -0.040  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.608  -0.849  -0.836  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.168  -0.965  -0.679  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.734  -2.084   0.281  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.293  -2.387  -0.073  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.745  -3.376   0.741  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.495  -1.124   0.164  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.765  -0.774   1.505  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.953  -1.424  -0.055  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.776  -0.219   0.224  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.664  -0.505   1.259  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.991  -0.419   0.834  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.646  -1.625   0.945  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.882  -1.657   0.289  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.590  -1.961  -1.157  1.00  0.00           C  
HETATM   25  O7  UNL     1       6.787  -2.026  -1.850  1.00  0.00           O  
HETATM   26  C19 UNL     1       6.567  -0.315   0.398  1.00  0.00           C  
HETATM   27  O8  UNL     1       7.939  -0.530   0.466  1.00  0.00           O  
HETATM   28  C20 UNL     1       8.678   0.140  -0.479  1.00  0.00           C  
HETATM   29  O9  UNL     1       9.468  -0.699  -1.276  1.00  0.00           O  
HETATM   30  C21 UNL     1       9.983   0.096  -2.311  1.00  0.00           C  
HETATM   31  C22 UNL     1      10.495  -0.814  -3.400  1.00  0.00           C  
HETATM   32  C23 UNL     1      11.084   1.003  -1.759  1.00  0.00           C  
HETATM   33  O10 UNL     1      12.299   0.428  -2.106  1.00  0.00           O  
HETATM   34  C24 UNL     1      10.997   1.023  -0.242  1.00  0.00           C  
HETATM   35  O11 UNL     1      11.637  -0.076   0.286  1.00  0.00           O  
HETATM   36  C25 UNL     1       9.557   1.152   0.217  1.00  0.00           C  
HETATM   37  O12 UNL     1       9.105   2.462  -0.012  1.00  0.00           O  
HETATM   38  C26 UNL     1       6.156   0.372   1.705  1.00  0.00           C  
HETATM   39  O13 UNL     1       6.925   1.504   1.945  1.00  0.00           O  
HETATM   40  C27 UNL     1       4.684   0.688   1.596  1.00  0.00           C  
HETATM   41  O14 UNL     1       4.519   1.870   0.870  1.00  0.00           O  
HETATM   42  C28 UNL     1       0.985   0.999   0.615  1.00  0.00           C  
HETATM   43  C29 UNL     1      -0.172   1.273  -0.290  1.00  0.00           C  
HETATM   44  C30 UNL     1      -0.945   0.035  -0.678  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.756  -0.178  -2.147  1.00  0.00           C  
HETATM   46  C32 UNL     1      -2.423   0.276  -0.311  1.00  0.00           C  
HETATM   47  C33 UNL     1      -2.942   1.528  -0.925  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.374   1.480  -1.374  1.00  0.00           C  
HETATM   49  C35 UNL     1      -5.201   0.541  -0.498  1.00  0.00           C  
HETATM   50  C36 UNL     1      -5.014   0.815   0.942  1.00  0.00           C  
HETATM   51  C37 UNL     1      -6.558   0.277  -0.971  1.00  0.00           C  
HETATM   52  C38 UNL     1      -7.695   1.102  -0.648  1.00  0.00           C  
HETATM   53  C39 UNL     1      -7.512   2.555  -0.471  1.00  0.00           C  
HETATM   54  H1  UNL     1     -11.721   0.096   1.008  1.00  0.00           H  
HETATM   55  H2  UNL     1     -11.428   1.304   2.287  1.00  0.00           H  
HETATM   56  H3  UNL     1     -12.314  -0.226   2.695  1.00  0.00           H  
HETATM   57  H4  UNL     1     -10.273  -1.207   3.266  1.00  0.00           H  
HETATM   58  H5  UNL     1      -8.267   0.039   3.283  1.00  0.00           H  
HETATM   59  H6  UNL     1      -9.580   1.273   3.565  1.00  0.00           H  
HETATM   60  H7  UNL     1      -8.055   2.122   1.831  1.00  0.00           H  
HETATM   61  H8  UNL     1      -9.704   1.838   1.245  1.00  0.00           H  
HETATM   62  H9  UNL     1      -8.797  -1.797   1.476  1.00  0.00           H  
HETATM   63  H10 UNL     1     -10.529  -1.960   0.956  1.00  0.00           H  
HETATM   64  H11 UNL     1      -7.565  -1.657  -0.827  1.00  0.00           H  
HETATM   65  H12 UNL     1      -5.569  -2.713  -0.571  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.264  -1.874   1.001  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.916  -0.991  -1.919  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.722  -1.299  -1.668  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.382  -2.984   0.082  1.00  0.00           H  
HETATM   70  H17 UNL     1      -2.756  -1.758   1.318  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.246  -2.743  -1.101  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.438  -3.731   1.381  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.793  -1.624   2.033  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.056  -1.827  -1.082  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.239  -2.283   0.618  1.00  0.00           H  
HETATM   76  H23 UNL     1       2.355   0.012  -0.711  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.965  -0.133  -0.236  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.543  -2.410   0.751  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.940  -1.189  -1.625  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.026  -2.939  -1.227  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.799  -2.736  -2.543  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.376   0.361  -0.455  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.948   0.724  -1.108  1.00  0.00           H  
HETATM   84  H31 UNL     1       9.205   0.746  -2.748  1.00  0.00           H  
HETATM   85  H32 UNL     1      10.433  -0.363  -4.409  1.00  0.00           H  
HETATM   86  H33 UNL     1       9.925  -1.784  -3.406  1.00  0.00           H  
HETATM   87  H34 UNL     1      11.572  -1.041  -3.228  1.00  0.00           H  
HETATM   88  H35 UNL     1      11.007   2.035  -2.137  1.00  0.00           H  
HETATM   89  H36 UNL     1      13.018   1.112  -2.190  1.00  0.00           H  
HETATM   90  H37 UNL     1      11.512   1.940   0.115  1.00  0.00           H  
HETATM   91  H38 UNL     1      12.317  -0.426  -0.356  1.00  0.00           H  
HETATM   92  H39 UNL     1       9.567   0.938   1.299  1.00  0.00           H  
HETATM   93  H40 UNL     1       9.009   2.932   0.843  1.00  0.00           H  
HETATM   94  H41 UNL     1       6.355  -0.321   2.548  1.00  0.00           H  
HETATM   95  H42 UNL     1       6.832   1.803   2.867  1.00  0.00           H  
HETATM   96  H43 UNL     1       4.247   0.795   2.611  1.00  0.00           H  
HETATM   97  H44 UNL     1       5.359   2.382   0.974  1.00  0.00           H  
HETATM   98  H45 UNL     1       1.696   1.874   0.506  1.00  0.00           H  
HETATM   99  H46 UNL     1       0.707   1.021   1.690  1.00  0.00           H  
HETATM  100  H47 UNL     1      -0.829   2.007   0.221  1.00  0.00           H  
HETATM  101  H48 UNL     1       0.221   1.823  -1.193  1.00  0.00           H  
HETATM  102  H49 UNL     1       0.039   0.504  -2.573  1.00  0.00           H  
HETATM  103  H50 UNL     1      -1.670   0.066  -2.754  1.00  0.00           H  
HETATM  104  H51 UNL     1      -0.375  -1.213  -2.393  1.00  0.00           H  
HETATM  105  H52 UNL     1      -2.350   0.447   0.805  1.00  0.00           H  
HETATM  106  H53 UNL     1      -2.312   1.812  -1.790  1.00  0.00           H  
HETATM  107  H54 UNL     1      -2.859   2.394  -0.214  1.00  0.00           H  
HETATM  108  H55 UNL     1      -4.380   1.019  -2.395  1.00  0.00           H  
HETATM  109  H56 UNL     1      -4.796   2.477  -1.475  1.00  0.00           H  
HETATM  110  H57 UNL     1      -4.572  -0.036   1.530  1.00  0.00           H  
HETATM  111  H58 UNL     1      -5.911   1.097   1.519  1.00  0.00           H  
HETATM  112  H59 UNL     1      -4.351   1.727   1.035  1.00  0.00           H  
HETATM  113  H60 UNL     1      -6.505  -0.013  -2.054  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.453   0.998  -1.489  1.00  0.00           H  
HETATM  115  H62 UNL     1      -8.439   2.970   0.020  1.00  0.00           H  
HETATM  116  H63 UNL     1      -7.524   3.036  -1.492  1.00  0.00           H  
HETATM  117  H64 UNL     1      -6.675   2.888   0.125  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    7   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6    8   52
CONECT    6    7
CONECT    7   62   63
CONECT    8    9
CONECT    9   10   51   64
CONECT   10   11   65   66
CONECT   11   12   49   67
CONECT   12   13   46   68
CONECT   13   14   69   70
CONECT   14   15   16   71
CONECT   15   72
CONECT   16   17   18   44
CONECT   17   73
CONECT   18   19   74   75
CONECT   19   20   42   76
CONECT   20   21
CONECT   21   22   40   77
CONECT   22   23
CONECT   23   24   26   78
CONECT   24   25   79   80
CONECT   25   81
CONECT   26   27   38   82
CONECT   27   28
CONECT   28   29   36   83
CONECT   29   30
CONECT   30   31   32   84
CONECT   31   85   86   87
CONECT   32   33   34   88
CONECT   33   89
CONECT   34   35   36   90
CONECT   35   91
CONECT   36   37   92
CONECT   37   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   96
CONECT   41   97
CONECT   42   43   98   99
CONECT   43   44  100  101
CONECT   44   45   46
CONECT   45  102  103  104
CONECT   46   47  105
CONECT   47   48  106  107
CONECT   48   49  108  109
CONECT   49   50   51
CONECT   50  110  111  112
CONECT   51   52  113
CONECT   52   53  114
CONECT   53  115  116  117
END

HMDB0035488
     RDKit          3D
(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]
117124  0  0  0  0  0  0  0  0999 V2000
  -11.4837    0.1951    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791   -0.4852    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369    0.5340    2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.3263    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400    0.4002    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849   -0.3406    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987   -1.2377    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4216   -0.5697    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -1.0475   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141   -1.7180   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -0.8489   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.9654   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.0840    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -2.3866   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -3.3761    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.1243    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.7736    1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.4235   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.2186    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -0.5055    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.4194    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -1.6251    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.6566    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -1.9605   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -2.0262   -1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -0.3153    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389   -0.5301    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    0.1402   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   -0.6993   -1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    0.0959   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   -0.8139   -3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0840    1.0030   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    0.4279   -2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    1.0235   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6368   -0.0756    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    1.1515    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048    2.4622   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    0.3715    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    1.5039    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.6880    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    1.8696    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    0.9990    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.2731   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.0349   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.1780   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.2756   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    1.5279   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.4802   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.5407   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    0.8147    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    0.2774   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955    1.1020   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.5551   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7207    0.0963    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4285    1.3038    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3144   -0.2263    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2731   -1.2067    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2674    0.0388    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5801    1.2729    3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0555    2.1217    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7035    1.8378    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971   -1.7970    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5286   -1.9596    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -1.6566   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -2.7135   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -1.8743    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.9905   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -1.2993   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -2.9839    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.7582    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.7434   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -3.7313    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.6239    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -1.8268   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.2831    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.0123   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.1330   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -2.4101    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.1891   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -2.9385   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -2.7360   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.3607   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    0.7239   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054    0.7459   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -0.3632   -4.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -1.7840   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -1.0414   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068    2.0354   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0180    1.1123   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120    1.9396    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -0.4264   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    0.9376    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    2.9319    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -0.3212    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    1.8026    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.7955    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.3824    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    1.8736    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    1.0212    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    2.0066    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.8228   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.5039   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9115    1.0974    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    1.7266    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -0.0129   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4527    0.9976   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4388    2.9695    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    3.0357   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    2.8883    0.1255 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

Not Available

Chemical Formula

C₃₉H₆₄O₁₄

Average Molecular Weight

756.9171

Monoisotopic Molecular Weight

756.429606756

IUPAC Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

265092-98-6

SMILES

CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3

InChI Key

GBRQGKIXYHHYOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035488)

Biofluid or Excreta

Urine (HMDB: HMDB0035488)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035488)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035488)

Source

Endogenous

Endogenous (HMDB: HMDB0035488)

Plant

Plant (HMDB: HMDB0035488)

Animal

Animal (HMDB: HMDB0035488)

Exogenous

Food

Food (HMDB: HMDB0035488)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035488)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035488)

Cellular process

Cell signaling (HMDB: HMDB0035488)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035488)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035488)

Nutrient

Nutrient (HMDB: HMDB0035488)

Molecular messenger

Signaling molecule (HMDB: HMDB0035488)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035488)

Emulsifier (HMDB: HMDB0035488)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.53	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.54 m³·mol⁻¹	ChemAxon
Polarizability	82.95 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	265.333	31661259
DarkChem	[M-H]-	250.364	31661259
DeepCCS	[M-2H]-	302.335	30932474
DeepCCS	[M+Na]+	276.85	30932474
AllCCS	[M+H]+	264.2	32859911
AllCCS	[M+H-H2O]+	264.1	32859911
AllCCS	[M+NH4]+	264.2	32859911
AllCCS	[M+Na]+	264.2	32859911
AllCCS	[M-H]-	243.6	32859911
AllCCS	[M+Na-2H]-	248.8	32859911
AllCCS	[M+HCOO]-	254.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]	CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	3758.6	Standard polar	33892256
(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]	CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	4739.7	Standard non polar	33892256
(25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]	CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	5710.0	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 - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 10V, Positive-QTOF	splash10-01pw-3000943600-25c466c67dd318dc42cd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 20V, Positive-QTOF	splash10-000w-2102931000-537d64f6e17a71bb7f89	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 40V, Positive-QTOF	splash10-0002-9223820000-9ecc66b12d2a83d2b226	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 10V, Negative-QTOF	splash10-0aor-7210724900-7261d14e70b577da6831	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 20V, Negative-QTOF	splash10-0002-2302931200-b8d0375c0661297cedd8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 40V, Negative-QTOF	splash10-00kb-8502900000-2f81336cabe7e2822bc6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 10V, Negative-QTOF	splash10-0a4i-0000010900-fbaabd3e419f8ab2e90d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 20V, Negative-QTOF	splash10-0a4i-3600121900-492f47a53c6c38b4d335	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 40V, Negative-QTOF	splash10-0006-9500132000-8a911a0719091a7dd40c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 10V, Positive-QTOF	splash10-0a6r-0700012900-ab0a5a7b466fdf4b0f52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 20V, Positive-QTOF	splash10-02td-2910543200-3e066ba06708df0574e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] 40V, Positive-QTOF	splash10-0a7m-8931430000-ac102ba7e1fd5d2ff7da	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014174

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85254531

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] (HMDB0035488)

MOL for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

3D MOL for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

3D SDF for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

3D-SDF for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

PDB for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

3D PDB for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

SMILES for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

INCHI for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

Structure for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

3D Structure for HMDB0035488 ((25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra