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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:18:32 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036251

Secondary Accession Numbers

HMDB36251

Metabolite Identification

Common Name

Schidigerasaponin C2

Description

Schidigerasaponin C2 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. Based on a literature review a significant number of articles have been published on Schidigerasaponin C2.

Structure

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

  Mrv0541 05061308582D          

 53 60  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9154   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9329   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3862   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0159   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6560   -0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3032    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 17  1  2  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  2  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  3  1  0  0  0  0
 37  9  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
 38  4  1  0  0  0  0
 38 13  1  0  0  0  0
 38 19  1  0  0  0  0
 38 21  1  0  0  0  0
 39 10  1  0  0  0  0
 39 18  1  0  0  0  0
 40 14  1  0  0  0  0
 41 15  1  0  0  0  0
 42 23  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 33  1  0  0  0  0
 48 16  1  0  0  0  0
 48 39  1  0  0  0  0
 49 24  1  0  0  0  0
 49 36  1  0  0  0  0
 50 26  1  0  0  0  0
 50 35  1  0  0  0  0
 51 27  1  0  0  0  0
 51 36  1  0  0  0  0
 52 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 25  1  0  0  0  0
 53 39  1  0  0  0  0
M  END

HMDB0036251
     RDKit          3D
Schidigerasaponin C2
115122  0  0  0  0  0  0  0  0999 V2000
    9.5338   -2.8686   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -1.8070   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670   -1.9213   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -1.2103   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    0.0195   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    0.4224   -1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086   -0.4358   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    1.0745   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.9165    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.4527    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.1971    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    1.1174    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.0729    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    1.8772    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.4787    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.3247    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.4993   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.1654   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    1.2374   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    1.1454   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    2.3165   -2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    1.8927   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.1780   -4.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    3.2082   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    3.6138   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    2.6813    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    2.9602    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    1.2505    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505    0.2800   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -0.8302    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154   -1.0261    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2404   -1.0543   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6753   -1.1922    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708   -2.3939    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423   -2.2508   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7189   -2.1338   -2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -2.1830   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -3.3036   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.0437   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -3.1745    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.1210   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.7483   -2.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.0173   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.6050    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.8543    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.2881    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -1.2054    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.6324    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    0.6730    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    1.6247    3.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.9378    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0195    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638   -1.2605    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075   -2.6922   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464   -3.8866   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -1.5021   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972   -3.0179   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.9508   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.9648   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952   -0.2052   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124   -0.3048   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    2.6735    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    2.7762   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    3.3210    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    0.4890   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    1.1323    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    3.1468    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    1.8752   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.4129    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.5028    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.2861    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.1740    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.6016    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.6176   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1989   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    2.8329   -2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594    2.8124   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304    1.3319   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756    1.2549   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    4.1857   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1484    4.1389   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    3.2559    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760    2.2157    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    1.0887    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -0.8902    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120   -0.1526   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356   -1.2584   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -0.3367    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9860   -3.1679    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1565   -3.2185   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486   -1.5384   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -1.2868   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -3.3298   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -2.0359   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -3.9012    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.7050   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4166   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.1417   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -2.0435   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.7047    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.0910    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.6965    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.2531   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.0723    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -1.7477    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.6051    3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -1.4469    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    1.1006    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.9842    3.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308582D          

 53 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036251

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3

> <INCHI_KEY>
AQYRNJPPAIKAIO-UHFFFAOYSA-N

> <FORMULA>
C39H62O14

> <MOLECULAR_WEIGHT>
754.9012

> <EXACT_MASS>
754.413956692

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
82.77341258278389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.4466179559999993

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.689862130652049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.086303776964602

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994

> <JCHEM_REFRACTIVITY>
185.30450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036251
     RDKit          3D
Schidigerasaponin C2
115122  0  0  0  0  0  0  0  0999 V2000
    9.5338   -2.8686   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2354    0.4224   -1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8311    2.4527    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.1971    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    1.1174    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6114   -0.9648   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952   -0.2052   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124   -0.3048   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    2.6735    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    2.7762   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    3.3210    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    0.4890   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    1.1323    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    3.1468    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    1.8752   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.4129    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.5028    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.2861    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.1740    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.6016    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.6176   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1989   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    2.8329   -2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594    2.8124   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304    1.3319   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756    1.2549   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    4.1857   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1484    4.1389   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    3.2559    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760    2.2157    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    1.0887    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -0.8902    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120   -0.1526   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356   -1.2584   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -0.3367    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9860   -3.1679    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1565   -3.2185   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486   -1.5384   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -1.2868   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -3.3298   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -2.0359   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -3.9012    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.7050   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4166   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.1417   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -2.0435   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.7047    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.0910    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.6965    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.2531   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.0723    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -1.7477    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.6051    3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -1.4469    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    1.1006    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.9842    3.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    2.4927    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    1.5688    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    0.5822    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723   -1.4839    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.1704    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.1164    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  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       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.047  -6.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.109  -2.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.646  -2.792   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.337  -1.416   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.875  -1.327   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.721  -2.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.185  -6.652   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.030  -3.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.263  -1.595   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      26.957 -12.068   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      25.491  -0.130   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.566   0.049   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      30.568  -7.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.258  -2.524   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      26.492  -4.079   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.956  -8.118   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    6   19                                                       
CONECT    6    5   20                                                       
CONECT    7   10   17                                                       
CONECT    8    9   21                                                       
CONECT    9    8   37                                                       
CONECT   10    7   39                                                       
CONECT   11   19   24                                                       
CONECT   12   22   25                                                       
CONECT   13   23   38                                                       
CONECT   14   26   40                                                       
CONECT   15   27   41                                                       
CONECT   16   17   48                                                       
CONECT   17    1    7   16                                                  
CONECT   18    2   28   39                                                  
CONECT   19    5   11   38                                                  
CONECT   20    6   21   22                                                  
CONECT   21    8   20   38                                                  
CONECT   22   12   20   37                                                  
CONECT   23   13   24   42                                                  
CONECT   24   11   23   49                                                  
CONECT   25   12   28   53                                                  
CONECT   26   14   29   50                                                  
CONECT   27   15   30   51                                                  
CONECT   28   18   25   37                                                  
CONECT   29   26   31   43                                                  
CONECT   30   27   32   44                                                  
CONECT   31   29   33   45                                                  
CONECT   32   30   34   46                                                  
CONECT   33   31   35   47                                                  
CONECT   34   32   36   52                                                  
CONECT   35   33   50   52                                                  
CONECT   36   34   49   51                                                  
CONECT   37    3    9   22   28                                             
CONECT   38    4   13   19   21                                             
CONECT   39   10   18   48   53                                             
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   23                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   16   39                                                       
CONECT   49   24   36                                                       
CONECT   50   26   35                                                       
CONECT   51   27   36                                                       
CONECT   52   34   35                                                       
CONECT   53   25   39                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0036251
HETATM    1  C1  UNL     1       9.534  -2.869  -1.129  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.810  -1.807  -1.468  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.467  -1.921  -2.097  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.492  -1.210  -1.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.122   0.019  -0.616  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.235   0.422  -1.363  1.00  0.00           O  
HETATM    7  C6  UNL     1       9.309  -0.436  -1.241  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.211   1.074  -0.856  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.262   1.917   0.256  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.831   2.453   0.364  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.184   1.197   0.676  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.795   1.117   1.175  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.831   2.073   0.600  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.524   1.877   1.335  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.169   0.479   1.625  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.330   0.325   1.384  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.651   0.499  -0.058  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.975   0.165  -0.327  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.765   1.237  -0.633  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.388   1.145  -1.874  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.023   2.317  -2.232  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.237   1.893  -3.054  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.871   1.178  -4.180  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.480   3.208  -1.145  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.825   3.614  -1.348  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.395   2.681   0.259  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.518   2.960   1.031  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.957   1.250   0.337  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.750   0.280  -0.001  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.083  -0.830   0.625  1.00  0.00           C  
HETATM   31  O9  UNL     1      -7.415  -1.026   0.954  1.00  0.00           O  
HETATM   32  C23 UNL     1      -8.240  -1.054  -0.161  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.675  -1.192   0.300  1.00  0.00           C  
HETATM   34  O10 UNL     1      -9.771  -2.394   1.028  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.942  -2.251  -1.053  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.719  -2.134  -2.207  1.00  0.00           O  
HETATM   37  C26 UNL     1      -6.496  -2.183  -1.437  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.083  -3.304  -2.144  1.00  0.00           O  
HETATM   39  C27 UNL     1      -5.636  -2.044  -0.171  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.978  -3.175   0.605  1.00  0.00           O  
HETATM   41  C28 UNL     1      -0.678  -0.121  -0.991  1.00  0.00           C  
HETATM   42  O14 UNL     1      -1.326  -0.748  -2.080  1.00  0.00           O  
HETATM   43  C29 UNL     1       0.309  -1.017  -0.353  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.938  -0.605   0.933  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.804  -1.854   1.846  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.374  -0.288   0.769  1.00  0.00           C  
HETATM   47  C33 UNL     1       3.391  -1.205   1.302  1.00  0.00           C  
HETATM   48  C34 UNL     1       4.484  -0.632   2.171  1.00  0.00           C  
HETATM   49  C35 UNL     1       5.041   0.673   1.844  1.00  0.00           C  
HETATM   50  C36 UNL     1       4.699   1.625   3.026  1.00  0.00           C  
HETATM   51  C37 UNL     1       6.380   0.938   1.454  1.00  0.00           C  
HETATM   52  C38 UNL     1       7.368   0.019   0.875  1.00  0.00           C  
HETATM   53  C39 UNL     1       7.664  -1.261   1.514  1.00  0.00           C  
HETATM   54  H1  UNL     1      10.507  -2.692  -0.673  1.00  0.00           H  
HETATM   55  H2  UNL     1       9.246  -3.887  -1.263  1.00  0.00           H  
HETATM   56  H3  UNL     1       7.449  -1.502  -3.127  1.00  0.00           H  
HETATM   57  H4  UNL     1       7.197  -3.018  -2.114  1.00  0.00           H  
HETATM   58  H5  UNL     1       6.136  -1.951  -0.456  1.00  0.00           H  
HETATM   59  H6  UNL     1       5.611  -0.965  -1.826  1.00  0.00           H  
HETATM   60  H7  UNL     1       9.995  -0.205  -2.103  1.00  0.00           H  
HETATM   61  H8  UNL     1       9.912  -0.305  -0.349  1.00  0.00           H  
HETATM   62  H9  UNL     1       7.026   2.674   0.241  1.00  0.00           H  
HETATM   63  H10 UNL     1       4.514   2.776  -0.674  1.00  0.00           H  
HETATM   64  H11 UNL     1       4.746   3.321   0.985  1.00  0.00           H  
HETATM   65  H12 UNL     1       4.408   0.489  -0.171  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.702   1.132   2.283  1.00  0.00           H  
HETATM   67  H14 UNL     1       2.161   3.147   0.684  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.672   1.875  -0.473  1.00  0.00           H  
HETATM   69  H16 UNL     1       0.689   2.413   2.326  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.211   2.503   0.824  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.274   0.286   2.738  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.801   1.174   1.955  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.649  -0.602   1.850  1.00  0.00           H  
HETATM   74  H21 UNL     1      -1.632   1.618  -0.238  1.00  0.00           H  
HETATM   75  H22 UNL     1      -3.195   2.199  -0.585  1.00  0.00           H  
HETATM   76  H23 UNL     1      -4.341   2.833  -2.969  1.00  0.00           H  
HETATM   77  H24 UNL     1      -6.759   2.812  -3.366  1.00  0.00           H  
HETATM   78  H25 UNL     1      -6.930   1.332  -2.396  1.00  0.00           H  
HETATM   79  H26 UNL     1      -4.876   1.255  -4.270  1.00  0.00           H  
HETATM   80  H27 UNL     1      -4.918   4.186  -1.261  1.00  0.00           H  
HETATM   81  H28 UNL     1      -7.148   4.139  -0.580  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.578   3.256   0.755  1.00  0.00           H  
HETATM   83  H30 UNL     1      -7.176   2.216   1.019  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.498   1.089   1.336  1.00  0.00           H  
HETATM   85  H32 UNL     1      -5.540  -0.890   1.592  1.00  0.00           H  
HETATM   86  H33 UNL     1      -8.112  -0.153  -0.806  1.00  0.00           H  
HETATM   87  H34 UNL     1     -10.336  -1.258  -0.567  1.00  0.00           H  
HETATM   88  H35 UNL     1      -9.901  -0.337   0.971  1.00  0.00           H  
HETATM   89  H36 UNL     1      -9.986  -3.168   0.452  1.00  0.00           H  
HETATM   90  H37 UNL     1      -8.156  -3.218  -0.550  1.00  0.00           H  
HETATM   91  H38 UNL     1      -8.249  -1.538  -2.851  1.00  0.00           H  
HETATM   92  H39 UNL     1      -6.288  -1.287  -2.060  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.630  -3.330  -2.987  1.00  0.00           H  
HETATM   94  H41 UNL     1      -4.569  -2.036  -0.408  1.00  0.00           H  
HETATM   95  H42 UNL     1      -6.340  -3.901   0.068  1.00  0.00           H  
HETATM   96  H43 UNL     1      -0.105   0.705  -1.497  1.00  0.00           H  
HETATM   97  H44 UNL     1      -1.966  -1.417  -1.762  1.00  0.00           H  
HETATM   98  H45 UNL     1       1.154  -1.142  -1.104  1.00  0.00           H  
HETATM   99  H46 UNL     1      -0.115  -2.044  -0.274  1.00  0.00           H  
HETATM  100  H47 UNL     1       1.202  -2.705   1.259  1.00  0.00           H  
HETATM  101  H48 UNL     1      -0.277  -2.091   1.981  1.00  0.00           H  
HETATM  102  H49 UNL     1       1.222  -1.697   2.832  1.00  0.00           H  
HETATM  103  H50 UNL     1       2.560  -0.253  -0.364  1.00  0.00           H  
HETATM  104  H51 UNL     1       2.981  -2.072   1.896  1.00  0.00           H  
HETATM  105  H52 UNL     1       3.956  -1.748   0.477  1.00  0.00           H  
HETATM  106  H53 UNL     1       3.997  -0.605   3.199  1.00  0.00           H  
HETATM  107  H54 UNL     1       5.235  -1.447   2.335  1.00  0.00           H  
HETATM  108  H55 UNL     1       4.114   1.101   3.803  1.00  0.00           H  
HETATM  109  H56 UNL     1       5.627   1.984   3.516  1.00  0.00           H  
HETATM  110  H57 UNL     1       4.131   2.493   2.715  1.00  0.00           H  
HETATM  111  H58 UNL     1       6.909   1.569   2.234  1.00  0.00           H  
HETATM  112  H59 UNL     1       8.372   0.582   0.940  1.00  0.00           H  
HETATM  113  H60 UNL     1       8.772  -1.484   1.400  1.00  0.00           H  
HETATM  114  H61 UNL     1       7.192  -2.170   1.168  1.00  0.00           H  
HETATM  115  H62 UNL     1       7.595  -1.116   2.624  1.00  0.00           H  
CONECT    1    2    2   54   55
CONECT    2    3    7
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6    8   52
CONECT    6    7
CONECT    7   60   61
CONECT    8    9
CONECT    9   10   51   62
CONECT   10   11   63   64
CONECT   11   12   49   65
CONECT   12   13   46   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   44   71
CONECT   16   17   72   73
CONECT   17   18   41   74
CONECT   18   19
CONECT   19   20   28   75
CONECT   20   21
CONECT   21   22   24   76
CONECT   22   23   77   78
CONECT   23   79
CONECT   24   25   26   80
CONECT   25   81
CONECT   26   27   28   82
CONECT   27   83
CONECT   28   29   84
CONECT   29   30
CONECT   30   31   39   85
CONECT   31   32
CONECT   32   33   35   86
CONECT   33   34   87   88
CONECT   34   89
CONECT   35   36   37   90
CONECT   36   91
CONECT   37   38   39   92
CONECT   38   93
CONECT   39   40   94
CONECT   40   95
CONECT   41   42   43   96
CONECT   42   97
CONECT   43   44   98   99
CONECT   44   45   46
CONECT   45  100  101  102
CONECT   46   47  103
CONECT   47   48  104  105
CONECT   48   49  106  107
CONECT   49   50   51
CONECT   50  108  109  110
CONECT   51   52  111
CONECT   52   53  112
CONECT   53  113  114  115
END

HMDB0036251
     RDKit          3D
Schidigerasaponin C2
115122  0  0  0  0  0  0  0  0999 V2000
    9.5338   -2.8686   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -1.8070   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670   -1.9213   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -1.2103   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    0.0195   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    0.4224   -1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086   -0.4358   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    1.0745   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.9165    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.4527    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.1971    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    1.1174    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.0729    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    1.8772    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.4787    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.3247    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.4993   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.1654   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    1.2374   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    1.1454   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    2.3165   -2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    1.8927   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.1780   -4.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    3.2082   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    3.6138   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    2.6813    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    2.9602    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    1.2505    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505    0.2800   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -0.8302    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154   -1.0261    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2404   -1.0543   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6753   -1.1922    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708   -2.3939    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423   -2.2508   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7189   -2.1338   -2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -2.1830   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -3.3036   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.0437   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -3.1745    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.1210   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.7483   -2.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.0173   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.6050    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.8543    1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.2881    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -1.2054    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.6324    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    0.6730    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    1.6247    3.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.9378    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0195    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638   -1.2605    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075   -2.6922   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464   -3.8866   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -1.5021   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972   -3.0179   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.9508   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.9648   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952   -0.2052   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124   -0.3048   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    2.6735    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    2.7762   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    3.3210    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    0.4890   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    1.1323    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    3.1468    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    1.8752   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.4129    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.5028    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.2861    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.1740    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.6016    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.6176   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    2.1989   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    2.8329   -2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594    2.8124   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304    1.3319   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756    1.2549   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    4.1857   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1484    4.1389   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    3.2559    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760    2.2157    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    1.0887    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -0.8902    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120   -0.1526   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356   -1.2584   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -0.3367    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9860   -3.1679    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1565   -3.2185   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486   -1.5384   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -1.2868   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -3.3298   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -2.0359   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -3.9012    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.7050   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4166   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.1417   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -2.0435   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.7047    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.0910    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.6965    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.2531   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.0723    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -1.7477    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.6051    3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -1.4469    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    1.1006    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.9842    3.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    2.4927    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    1.5688    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    0.5822    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723   -1.4839    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.1704    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.1164    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₄

Average Molecular Weight

754.9012

Monoisotopic Molecular Weight

754.413956692

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

266997-36-8

SMILES

CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1

InChI Identifier

InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3

InChI Key

AQYRNJPPAIKAIO-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

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
2-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036251)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036251)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036251)

Source

Endogenous

Endogenous (HMDB: HMDB0036251)

Plant

Plant (HMDB: HMDB0036251)

Animal

Animal (HMDB: HMDB0036251)

Exogenous

Food

Food (HMDB: HMDB0036251)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036251)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036251)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036251)

Lipid metabolism pathway (HMDB: HMDB0036251)

Cellular process

Cell signaling (HMDB: HMDB0036251)

Biochemical process

Lipid transport (HMDB: HMDB0036251)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036251)

Molecular messenger

Signaling molecule (HMDB: HMDB0036251)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036251)

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	0.33 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	0.45	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.09	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	6	ChemAxon
Refractivity	185.3 m³·mol⁻¹	ChemAxon
Polarizability	82.77 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	265.277	31661259
DarkChem	[M-H]-	251.463	31661259
DeepCCS	[M-2H]-	297.24	30932474
DeepCCS	[M+Na]+	271.629	30932474
AllCCS	[M+H]+	261.7	32859911
AllCCS	[M+H-H2O]+	261.6	32859911
AllCCS	[M+NH4]+	261.8	32859911
AllCCS	[M+Na]+	261.8	32859911
AllCCS	[M-H]-	240.3	32859911
AllCCS	[M+Na-2H]-	245.4	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schidigerasaponin C2	CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1	3838.3	Standard polar	33892256
Schidigerasaponin C2	CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1	4815.9	Standard non polar	33892256
Schidigerasaponin C2	CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1	5809.4	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 - Schidigerasaponin C2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schidigerasaponin C2 GC-MS (TMS_2_17) - 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 - Schidigerasaponin C2 10V, Positive-QTOF	splash10-01su-4101982600-59032a7e30457a7ab3d3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 20V, Positive-QTOF	splash10-01ql-1141930000-1b71c4a430dedae5a0ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 40V, Positive-QTOF	splash10-02ai-6513920100-5a3905a6deceb1738d47	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 10V, Negative-QTOF	splash10-0fvi-6511753900-072bc4c012fd1ada63cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 20V, Negative-QTOF	splash10-01t9-3802940200-d8e39b6d05332def3d84	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 40V, Negative-QTOF	splash10-004i-7901610000-a49671bcaf78cbb37d7a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 10V, Negative-QTOF	splash10-0udi-0000001900-400ff9796c3f2e2f8cb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 20V, Negative-QTOF	splash10-0zfu-7201438900-21aa882f1818a5f1df57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 40V, Negative-QTOF	splash10-0a4l-9100134100-5ee8c9b7f8d984d03eea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 10V, Positive-QTOF	splash10-0a4i-0000101900-5d5fae8abcb050e85120	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 20V, Positive-QTOF	splash10-0btj-0404325900-49ef0cc7c7e6b3ecabb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin C2 40V, Positive-QTOF	splash10-053j-9362028000-d0d8d28dd1bfe06de8b0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015111

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

85286739

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 Schidigerasaponin C2 (HMDB0036251)

MOL for HMDB0036251 (Schidigerasaponin C2)

3D MOL for HMDB0036251 (Schidigerasaponin C2)

3D SDF for HMDB0036251 (Schidigerasaponin C2)

3D-SDF for HMDB0036251 (Schidigerasaponin C2)

PDB for HMDB0036251 (Schidigerasaponin C2)

3D PDB for HMDB0036251 (Schidigerasaponin C2)

SMILES for HMDB0036251 (Schidigerasaponin C2)

INCHI for HMDB0036251 (Schidigerasaponin C2)

Structure for HMDB0036251 (Schidigerasaponin C2)

3D Structure for HMDB0036251 (Schidigerasaponin C2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra