Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:02 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029373

Secondary Accession Numbers

HMDB29373

Metabolite Identification

Common Name

Solacauline

Description

Solacauline 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. Solacauline is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05061304452D          

 58 66  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7835   -8.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744   -7.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300   -8.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9898   -5.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210   -8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5342   -5.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -7.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009   -6.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480   -8.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6946   -9.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543   -6.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -8.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432   -5.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -7.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099   -7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -6.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 19  1  1  0  0  0  0
 19  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 21  6  2  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42  3  1  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 42 24  1  0  0  0  0
 43  4  1  0  0  0  0
 43 12  1  0  0  0  0
 43 25  1  0  0  0  0
 43 31  1  0  0  0  0
 44 15  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 16  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 38  1  0  0  0  0
 53 17  1  0  0  0  0
 53 39  1  0  0  0  0
 54 18  1  0  0  0  0
 54 40  1  0  0  0  0
 55 22  1  0  0  0  0
 55 39  1  0  0  0  0
 56 28  1  0  0  0  0
 56 41  1  0  0  0  0
 57 29  1  0  0  0  0
 57 40  1  0  0  0  0
 58 30  1  0  0  0  0
 58 41  1  0  0  0  0
M  END

HMDB0029373
     RDKit          3D
Solacauline
127135  0  0  0  0  0  0  0  0999 V2000
  -10.5143   -2.5040   -3.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4998   -1.6559   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5644   -2.5795   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0048   -1.8517    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0002   -0.3585   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3795    0.2567    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4854    1.1147    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    1.1049    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8765    0.2094   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    1.0629   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    1.9296    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    1.9010    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.4307   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.3378   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.5231    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.5071    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.0671    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.0837   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.5804   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.3698   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0515   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.3846   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -0.2239   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.6672    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.0038    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    0.1043    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    0.0828    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    0.0997    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986   -1.0166   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781   -1.8298    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1428   -1.5426    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   -0.4898    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.6879    1.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0827   -1.1859   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4623   -2.3017   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -0.1749   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339   -0.0672   -2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -0.7128   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   -1.8831   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    1.2926   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7449    2.2861   -0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.8026    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.7230    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -1.7635   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -2.7590   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.8905   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -2.5466   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.7392    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.7934    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.6104    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.1198    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.5119    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361   -0.1863    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    0.5432    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    1.4859    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    2.7970    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1190    0.0325   -1.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.9875   -2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489   -3.1156   -3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6309   -3.1783   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020   -1.8594   -4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3109   -0.9033   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5667   -2.9948   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -3.4293   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7223   -2.0423    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300   -2.2219    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9954    0.0321   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1132   -0.4914    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4575    0.6170    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3000    1.3244    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    2.0898    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8231    1.9849    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389   -0.7671   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373    1.6476   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0302    0.4146   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.9883   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    2.5834    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.4896   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    1.8818   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.9801   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    1.8261    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    2.1830   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -0.2688   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.7916   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.9613   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.7742   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.2807    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.0552    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    1.0213    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -0.7747    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -0.8118   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235   -1.6478   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6295   -2.4589    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6125   -0.8532    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2613   -0.3431    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2325    1.4557    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -0.7055    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9834   -2.8925   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.8289   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2581    0.0327   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0113   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.6931   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    1.0814   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352    3.0373   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    2.3555   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    3.6412    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -1.8855    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -2.6999   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -2.4746   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.5107   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.7781    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.2135    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.1651   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.3920    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.8560    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.6440    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    0.2945    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.0582   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -1.1922    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.4828    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769    1.0419    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -0.2379    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    2.5703    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292    3.5799    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    3.0931    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -1.7862   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9010   -0.6144   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 17 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
  9 57  1  0
 57 58  1  0
 58  2  1  0
 57  5  1  0
 55  8  1  0
 55 11  1  0
 52 12  1  0
 50 15  1  0
 46 19  1  0
 42 24  1  0
 38 29  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 19 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 24 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 45108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 48112  1  0
 49113  1  0
 49114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 52118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 54122  1  0
 56123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
M  END


  Mrv0541 05061304452D          

 58 66  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7835   -8.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744   -7.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300   -8.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9898   -5.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210   -8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5342   -5.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -7.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009   -6.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480   -8.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6946   -9.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543   -6.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -8.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432   -5.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -7.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099   -7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -6.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 19  1  1  0  0  0  0
 19  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 21  6  2  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42  3  1  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 42 24  1  0  0  0  0
 43  4  1  0  0  0  0
 43 12  1  0  0  0  0
 43 25  1  0  0  0  0
 43 31  1  0  0  0  0
 44 15  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 16  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 38  1  0  0  0  0
 53 17  1  0  0  0  0
 53 39  1  0  0  0  0
 54 18  1  0  0  0  0
 54 40  1  0  0  0  0
 55 22  1  0  0  0  0
 55 39  1  0  0  0  0
 56 28  1  0  0  0  0
 56 41  1  0  0  0  0
 57 29  1  0  0  0  0
 57 40  1  0  0  0  0
 58 30  1  0  0  0  0
 58 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029373

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3

> <INCHI_KEY>
WNUZFFNCQHQMDD-UHFFFAOYSA-N

> <FORMULA>
C43H69NO14

> <MOLECULAR_WEIGHT>
824.0063

> <EXACT_MASS>
823.471805921

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
92.62908404086559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-0.33887772521698034

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.443346406107917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.115243592731323

> <JCHEM_PKA_STRONGEST_BASIC>
11.69796653301372

> <JCHEM_POLAR_SURFACE_AREA>
220.45999999999995

> <JCHEM_REFRACTIVITY>
206.17230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029373
     RDKit          3D
Solacauline
127135  0  0  0  0  0  0  0  0999 V2000
  -10.5143   -2.5040   -3.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4998   -1.6559   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5644   -2.5795   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0048   -1.8517    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0002   -0.3585   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3795    0.2567    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4854    1.1147    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    1.1049    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8765    0.2094   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    1.0629   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    1.9296    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    1.9010    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.4307   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.3378   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.5231    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.5071    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.0671    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.0837   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.5804   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.3698   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0515   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.3846   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -0.2239   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.6672    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.0038    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    0.1043    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    0.0828    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    0.0997    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986   -1.0166   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781   -1.8298    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1428   -1.5426    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   -0.4898    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.6879    1.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0827   -1.1859   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4623   -2.3017   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -0.1749   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339   -0.0672   -2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -0.7128   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   -1.8831   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    1.2926   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7449    2.2861   -0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.8026    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.7230    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -1.7635   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -2.7590   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.8905   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -2.5466   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.7392    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.7934    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.6104    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.1198    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.5119    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361   -0.1863    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    0.5432    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    1.4859    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    2.7970    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1190    0.0325   -1.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.9875   -2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489   -3.1156   -3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6309   -3.1783   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020   -1.8594   -4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3109   -0.9033   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5667   -2.9948   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -3.4293   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7223   -2.0423    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300   -2.2219    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9954    0.0321   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1132   -0.4914    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4575    0.6170    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3000    1.3244    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    2.0898    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8231    1.9849    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389   -0.7671   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373    1.6476   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0302    0.4146   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.9883   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    2.5834    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.4896   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    1.8818   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.9801   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    1.8261    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    2.1830   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -0.2688   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.7916   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.9613   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.7742   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.2807    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.0552    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    1.0213    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -0.7747    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -0.8118   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235   -1.6478   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6295   -2.4589    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6125   -0.8532    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2613   -0.3431    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2325    1.4557    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -0.7055    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9834   -2.8925   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.8289   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2581    0.0327   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0113   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.6931   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    1.0814   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352    3.0373   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    2.3555   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    3.6412    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -1.8855    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -2.6999   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -2.4746   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.5107   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.7781    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.2135    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.1651   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.3920    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.8560    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.6440    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    0.2945    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.0582   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -1.1922    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.4828    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769    1.0419    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -0.2379    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    2.5703    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292    3.5799    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    3.0931    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -1.7862   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9010   -0.6144   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 17 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
  9 57  1  0
 57 58  1  0
 58  2  1  0
 57  5  1  0
 55  8  1  0
 55 11  1  0
 52 12  1  0
 50 15  1  0
 46 19  1  0
 42 24  1  0
 38 29  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 19 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 24 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 45108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 48112  1  0
 49113  1  0
 49114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 52118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 54122  1  0
 56123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
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       5.803  -2.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.067   3.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.863 -15.063   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.916  -5.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.377  -8.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.087   1.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.434  -0.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.885  -0.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.352 -14.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.871 -10.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.336 -15.918   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.381 -10.686   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.826 -15.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.948  -2.840   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.397  -9.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.332 -14.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.903  -8.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.348 -13.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.346  -0.777   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      24.356 -16.521   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.830 -17.377   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.875 -12.145   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.809 -16.773   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.907  -9.831   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.822 -13.856   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.393  -7.769   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.858 -13.302   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      19.854 -11.542   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    8   19                                                       
CONECT    6    7   21                                                       
CONECT    7    6   23                                                       
CONECT    8    5   26                                                       
CONECT    9   11   22                                                       
CONECT   10   12   24                                                       
CONECT   11    9   42                                                       
CONECT   12   10   43                                                       
CONECT   13   21   22                                                       
CONECT   14   25   27                                                       
CONECT   15   19   44                                                       
CONECT   16   28   45                                                       
CONECT   17   29   53                                                       
CONECT   18   30   54                                                       
CONECT   19    1    5   15                                                  
CONECT   20    2   26   31                                                  
CONECT   21    6   13   42                                                  
CONECT   22    9   13   55                                                  
CONECT   23    7   24   25                                                  
CONECT   24   10   23   42                                                  
CONECT   25   14   23   43                                                  
CONECT   26    8   20   44                                                  
CONECT   27   14   31   44                                                  
CONECT   28   16   32   56                                                  
CONECT   29   17   33   57                                                  
CONECT   30   18   34   58                                                  
CONECT   31   20   27   43                                                  
CONECT   32   28   35   46                                                  
CONECT   33   29   36   47                                                  
CONECT   34   30   37   48                                                  
CONECT   35   32   38   49                                                  
CONECT   36   33   39   50                                                  
CONECT   37   34   40   51                                                  
CONECT   38   35   41   52                                                  
CONECT   39   36   53   55                                                  
CONECT   40   37   54   57                                                  
CONECT   41   38   56   58                                                  
CONECT   42    3   11   21   24                                             
CONECT   43    4   12   25   31                                             
CONECT   44   15   26   27                                                  
CONECT   45   16                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   38                                                            
CONECT   53   17   39                                                       
CONECT   54   18   40                                                       
CONECT   55   22   39                                                       
CONECT   56   28   41                                                       
CONECT   57   29   40                                                       
CONECT   58   30   41                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  132    0
END

COMPND    HMDB0029373
HETATM    1  C1  UNL     1     -10.514  -2.504  -3.488  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.500  -1.656  -2.238  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.564  -2.579  -1.045  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.005  -1.852   0.159  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.000  -0.358  -0.038  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.379   0.257   1.230  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.485   1.115   1.860  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.368   1.105   0.665  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.876   0.209  -0.494  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.849   1.063  -1.084  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.331   1.930   0.039  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.868   1.901   0.245  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.177   2.431  -0.964  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.705   2.338  -0.743  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.166   1.523   0.149  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.686   1.507   0.290  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.266   0.067   0.103  1.00  0.00           C  
HETATM   18  O1  UNL     1       1.089  -0.084  -0.078  1.00  0.00           O  
HETATM   19  C18 UNL     1       1.461  -0.580  -1.315  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.219   0.370  -1.960  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.570   0.052  -2.047  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.033  -0.385  -0.696  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.395  -0.224  -0.494  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.672   0.667   0.540  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.344   0.004   1.533  1.00  0.00           O  
HETATM   26  C22 UNL     1       7.691   0.104   1.435  1.00  0.00           C  
HETATM   27  C23 UNL     1       8.262   0.083   0.033  1.00  0.00           C  
HETATM   28  O5  UNL     1       9.642   0.100   0.185  1.00  0.00           O  
HETATM   29  C24 UNL     1      10.299  -1.017  -0.316  1.00  0.00           C  
HETATM   30  O6  UNL     1      10.878  -1.830   0.601  1.00  0.00           O  
HETATM   31  C25 UNL     1      12.143  -1.543   1.000  1.00  0.00           C  
HETATM   32  C26 UNL     1      12.205  -0.490   2.085  1.00  0.00           C  
HETATM   33  O7  UNL     1      11.671   0.688   1.596  1.00  0.00           O  
HETATM   34  C27 UNL     1      13.083  -1.186  -0.134  1.00  0.00           C  
HETATM   35  O8  UNL     1      13.462  -2.302  -0.862  1.00  0.00           O  
HETATM   36  C28 UNL     1      12.462  -0.175  -1.073  1.00  0.00           C  
HETATM   37  O9  UNL     1      13.334  -0.067  -2.171  1.00  0.00           O  
HETATM   38  C29 UNL     1      11.107  -0.713  -1.543  1.00  0.00           C  
HETATM   39  O10 UNL     1      11.382  -1.883  -2.252  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.752   1.293  -0.697  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.745   2.286  -0.772  1.00  0.00           O  
HETATM   42  C31 UNL     1       6.526   1.803   0.020  1.00  0.00           C  
HETATM   43  O12 UNL     1       6.841   2.723   1.017  1.00  0.00           O  
HETATM   44  C32 UNL     1       3.517  -1.763  -0.442  1.00  0.00           C  
HETATM   45  O13 UNL     1       4.360  -2.759  -0.925  1.00  0.00           O  
HETATM   46  C33 UNL     1       2.175  -1.890  -1.076  1.00  0.00           C  
HETATM   47  O14 UNL     1       2.236  -2.547  -2.309  1.00  0.00           O  
HETATM   48  C34 UNL     1      -0.843  -0.739   1.240  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.359  -0.793   1.011  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.939   0.610   1.029  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.845   1.120   2.447  1.00  0.00           C  
HETATM   52  C38 UNL     1      -4.390   0.512   0.585  1.00  0.00           C  
HETATM   53  C39 UNL     1      -5.236  -0.186   1.582  1.00  0.00           C  
HETATM   54  C40 UNL     1      -6.400   0.543   2.135  1.00  0.00           C  
HETATM   55  C41 UNL     1      -7.116   1.486   1.288  1.00  0.00           C  
HETATM   56  C42 UNL     1      -7.362   2.797   2.057  1.00  0.00           C  
HETATM   57  N1  UNL     1      -9.119   0.032  -1.146  1.00  0.00           N  
HETATM   58  C43 UNL     1      -9.119  -0.988  -2.178  1.00  0.00           C  
HETATM   59  H1  UNL     1     -11.449  -3.116  -3.513  1.00  0.00           H  
HETATM   60  H2  UNL     1      -9.631  -3.178  -3.447  1.00  0.00           H  
HETATM   61  H3  UNL     1     -10.502  -1.859  -4.410  1.00  0.00           H  
HETATM   62  H4  UNL     1     -11.311  -0.903  -2.237  1.00  0.00           H  
HETATM   63  H5  UNL     1     -11.567  -2.995  -0.861  1.00  0.00           H  
HETATM   64  H6  UNL     1      -9.886  -3.429  -1.262  1.00  0.00           H  
HETATM   65  H7  UNL     1     -10.722  -2.042   1.004  1.00  0.00           H  
HETATM   66  H8  UNL     1      -9.030  -2.222   0.482  1.00  0.00           H  
HETATM   67  H9  UNL     1     -10.995   0.032  -0.243  1.00  0.00           H  
HETATM   68  H10 UNL     1      -9.113  -0.491   1.966  1.00  0.00           H  
HETATM   69  H11 UNL     1     -11.458   0.617   1.665  1.00  0.00           H  
HETATM   70  H12 UNL     1     -10.300   1.324   2.912  1.00  0.00           H  
HETATM   71  H13 UNL     1     -10.536   2.090   1.301  1.00  0.00           H  
HETATM   72  H14 UNL     1      -8.823   1.985   0.159  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.539  -0.767  -0.104  1.00  0.00           H  
HETATM   74  H16 UNL     1      -7.237   1.648  -1.942  1.00  0.00           H  
HETATM   75  H17 UNL     1      -6.030   0.415  -1.509  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.616   2.988  -0.234  1.00  0.00           H  
HETATM   77  H19 UNL     1      -4.633   2.583   1.089  1.00  0.00           H  
HETATM   78  H20 UNL     1      -4.496   3.490  -1.127  1.00  0.00           H  
HETATM   79  H21 UNL     1      -4.393   1.882  -1.888  1.00  0.00           H  
HETATM   80  H22 UNL     1      -2.079   2.980  -1.360  1.00  0.00           H  
HETATM   81  H23 UNL     1      -0.447   1.826   1.324  1.00  0.00           H  
HETATM   82  H24 UNL     1      -0.193   2.183  -0.440  1.00  0.00           H  
HETATM   83  H25 UNL     1      -0.772  -0.269  -0.829  1.00  0.00           H  
HETATM   84  H26 UNL     1       0.592  -0.792  -1.971  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.108   0.961  -2.414  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.665  -0.774  -2.798  1.00  0.00           H  
HETATM   87  H29 UNL     1       3.524   0.281   0.063  1.00  0.00           H  
HETATM   88  H30 UNL     1       4.731   1.055   1.001  1.00  0.00           H  
HETATM   89  H31 UNL     1       8.027   1.021   2.004  1.00  0.00           H  
HETATM   90  H32 UNL     1       8.113  -0.775   2.030  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.885  -0.812  -0.463  1.00  0.00           H  
HETATM   92  H34 UNL     1       9.423  -1.648  -0.734  1.00  0.00           H  
HETATM   93  H35 UNL     1      12.630  -2.459   1.490  1.00  0.00           H  
HETATM   94  H36 UNL     1      11.613  -0.853   2.966  1.00  0.00           H  
HETATM   95  H37 UNL     1      13.261  -0.343   2.410  1.00  0.00           H  
HETATM   96  H38 UNL     1      12.232   1.456   1.808  1.00  0.00           H  
HETATM   97  H39 UNL     1      13.991  -0.705   0.294  1.00  0.00           H  
HETATM   98  H40 UNL     1      13.983  -2.893  -0.259  1.00  0.00           H  
HETATM   99  H41 UNL     1      12.377   0.829  -0.629  1.00  0.00           H  
HETATM  100  H42 UNL     1      14.258   0.033  -1.795  1.00  0.00           H  
HETATM  101  H43 UNL     1      10.655   0.011  -2.212  1.00  0.00           H  
HETATM  102  H44 UNL     1      11.284  -2.693  -1.694  1.00  0.00           H  
HETATM  103  H45 UNL     1       7.463   1.081  -1.747  1.00  0.00           H  
HETATM  104  H46 UNL     1       8.335   3.037  -1.285  1.00  0.00           H  
HETATM  105  H47 UNL     1       5.906   2.356  -0.742  1.00  0.00           H  
HETATM  106  H48 UNL     1       6.548   3.641   0.818  1.00  0.00           H  
HETATM  107  H49 UNL     1       3.405  -1.886   0.660  1.00  0.00           H  
HETATM  108  H50 UNL     1       4.443  -2.700  -1.904  1.00  0.00           H  
HETATM  109  H51 UNL     1       1.510  -2.475  -0.372  1.00  0.00           H  
HETATM  110  H52 UNL     1       2.103  -3.511  -2.155  1.00  0.00           H  
HETATM  111  H53 UNL     1      -0.495  -1.778   1.252  1.00  0.00           H  
HETATM  112  H54 UNL     1      -0.724  -0.213   2.219  1.00  0.00           H  
HETATM  113  H55 UNL     1      -2.488  -1.165  -0.027  1.00  0.00           H  
HETATM  114  H56 UNL     1      -2.853  -1.392   1.778  1.00  0.00           H  
HETATM  115  H57 UNL     1      -2.033   1.856   2.598  1.00  0.00           H  
HETATM  116  H58 UNL     1      -3.783   1.644   2.754  1.00  0.00           H  
HETATM  117  H59 UNL     1      -2.632   0.295   3.183  1.00  0.00           H  
HETATM  118  H60 UNL     1      -4.372  -0.058  -0.371  1.00  0.00           H  
HETATM  119  H61 UNL     1      -5.555  -1.192   1.173  1.00  0.00           H  
HETATM  120  H62 UNL     1      -4.562  -0.483   2.443  1.00  0.00           H  
HETATM  121  H63 UNL     1      -6.077   1.042   3.098  1.00  0.00           H  
HETATM  122  H64 UNL     1      -7.132  -0.238   2.500  1.00  0.00           H  
HETATM  123  H65 UNL     1      -8.194   2.570   2.763  1.00  0.00           H  
HETATM  124  H66 UNL     1      -7.729   3.580   1.362  1.00  0.00           H  
HETATM  125  H67 UNL     1      -6.442   3.093   2.602  1.00  0.00           H  
HETATM  126  H68 UNL     1      -8.426  -1.786  -1.842  1.00  0.00           H  
HETATM  127  H69 UNL     1      -8.901  -0.614  -3.179  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   58   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   57   67
CONECT    6    7    8   68
CONECT    7   69   70   71
CONECT    8    9   55   72
CONECT    9   10   57   73
CONECT   10   11   74   75
CONECT   11   12   55   76
CONECT   12   13   52   77
CONECT   13   14   78   79
CONECT   14   15   15   80
CONECT   15   16   50
CONECT   16   17   81   82
CONECT   17   18   48   83
CONECT   18   19
CONECT   19   20   46   84
CONECT   20   21
CONECT   21   22   85   86
CONECT   22   23   44   87
CONECT   23   24
CONECT   24   25   42   88
CONECT   25   26
CONECT   26   27   89   90
CONECT   27   28   40   91
CONECT   28   29
CONECT   29   30   38   92
CONECT   30   31
CONECT   31   32   34   93
CONECT   32   33   94   95
CONECT   33   96
CONECT   34   35   36   97
CONECT   35   98
CONECT   36   37   38   99
CONECT   37  100
CONECT   38   39  101
CONECT   39  102
CONECT   40   41   42  103
CONECT   41  104
CONECT   42   43  105
CONECT   43  106
CONECT   44   45   46  107
CONECT   45  108
CONECT   46   47  109
CONECT   47  110
CONECT   48   49  111  112
CONECT   49   50  113  114
CONECT   50   51   52
CONECT   51  115  116  117
CONECT   52   53  118
CONECT   53   54  119  120
CONECT   54   55  121  122
CONECT   55   56
CONECT   56  123  124  125
CONECT   57   58
CONECT   58  126  127
END

HMDB0029373
     RDKit          3D
Solacauline
127135  0  0  0  0  0  0  0  0999 V2000
  -10.5143   -2.5040   -3.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4998   -1.6559   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5644   -2.5795   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0048   -1.8517    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0002   -0.3585   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3795    0.2567    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4854    1.1147    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    1.1049    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8765    0.2094   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    1.0629   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    1.9296    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    1.9010    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.4307   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    2.3378   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.5231    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.5071    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.0671    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.0837   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.5804   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.3698   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.0515   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.3846   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -0.2239   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.6672    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.0038    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    0.1043    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    0.0828    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    0.0997    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986   -1.0166   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781   -1.8298    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1428   -1.5426    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   -0.4898    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.6879    1.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0827   -1.1859   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4623   -2.3017   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -0.1749   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339   -0.0672   -2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -0.7128   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   -1.8831   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    1.2926   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7449    2.2861   -0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.8026    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.7230    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -1.7635   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -2.7590   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.8905   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -2.5466   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.7392    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.7934    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.6104    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.1198    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.5119    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361   -0.1863    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    0.5432    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157    1.4859    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    2.7970    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1190    0.0325   -1.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.9875   -2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489   -3.1156   -3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6309   -3.1783   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020   -1.8594   -4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3109   -0.9033   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5667   -2.9948   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -3.4293   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7223   -2.0423    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300   -2.2219    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9954    0.0321   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1132   -0.4914    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4575    0.6170    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3000    1.3244    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    2.0898    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8231    1.9849    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389   -0.7671   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373    1.6476   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0302    0.4146   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.9883   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    2.5834    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.4896   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    1.8818   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.9801   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    1.8261    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    2.1830   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -0.2688   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.7916   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.9613   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.7742   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.2807    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.0552    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    1.0213    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -0.7747    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -0.8118   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235   -1.6478   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6295   -2.4589    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6125   -0.8532    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2613   -0.3431    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2325    1.4557    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -0.7055    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9834   -2.8925   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.8289   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2581    0.0327   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0113   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -2.6931   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    1.0814   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352    3.0373   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    2.3555   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    3.6412    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -1.8855    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -2.6999   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -2.4746   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.5107   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.7781    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.2135    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.1651   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.3920    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.8560    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.6440    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    0.2945    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.0582   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -1.1922    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.4828    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769    1.0419    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -0.2379    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    2.5703    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292    3.5799    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    3.0931    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -1.7862   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9010   -0.6144   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 17 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
  9 57  1  0
 57 58  1  0
 58  2  1  0
 57  5  1  0
 55  8  1  0
 55 11  1  0
 52 12  1  0
 50 15  1  0
 46 19  1  0
 42 24  1  0
 38 29  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 19 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 24 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 38101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 45108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 48112  1  0
 49113  1  0
 49114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 52118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 54122  1  0
 56123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₆₉NO₁₄

Average Molecular Weight

824.0063

Monoisotopic Molecular Weight

823.471805921

IUPAC Name

2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3

InChI Key

WNUZFFNCQHQMDD-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: HMDB0029373)

Biofluid or Excreta

Urine (HMDB: HMDB0029373)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029373)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029373)

Source

Endogenous

Endogenous (HMDB: HMDB0029373)

Plant

Plant (HMDB: HMDB0029373)

Animal

Animal (HMDB: HMDB0029373)

Exogenous

Food

Food (HMDB: HMDB0029373)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029373)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029373)

Cellular process

Cell signaling (HMDB: HMDB0029373)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029373)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029373)

Molecular messenger

Signaling molecule (HMDB: HMDB0029373)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029373)

Emulsifier (HMDB: HMDB0029373)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	260 - 265 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.35	ALOGPS
logP	-0.34	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	11.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	220.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	206.17 m³·mol⁻¹	ChemAxon
Polarizability	92.63 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	307.567	30932474
DeepCCS	[M+Na]+	282.4	30932474
AllCCS	[M+H]+	274.7	32859911
AllCCS	[M+H-H2O]+	274.9	32859911
AllCCS	[M+NH4]+	274.5	32859911
AllCCS	[M+Na]+	274.4	32859911
AllCCS	[M-H]-	243.0	32859911
AllCCS	[M+Na-2H]-	248.8	32859911
AllCCS	[M+HCOO]-	255.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solacauline	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O	3978.6	Standard polar	33892256
Solacauline	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O	4347.5	Standard non polar	33892256
Solacauline	CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O	6196.7	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 - Solacauline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacauline GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	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 - Solacauline 10V, Positive-QTOF	splash10-01qa-0109054030-c71cf3935adc3f1cc3c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 20V, Positive-QTOF	splash10-000t-0109031000-fe80bd033189cc3941ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 40V, Positive-QTOF	splash10-00ls-0409020000-8b17315738e6a89f2b5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 10V, Negative-QTOF	splash10-01ta-3439043040-58e755778b28dacb8f20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 20V, Negative-QTOF	splash10-01r2-2719042000-210cbe8913af5d838187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 40V, Negative-QTOF	splash10-002b-3906010000-7b19740c5afad24c4db1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 10V, Negative-QTOF	splash10-00di-0110010090-7b0fcb7dda08f717c132	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 20V, Negative-QTOF	splash10-05aj-5902020020-318f624056f4533b1371	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 40V, Negative-QTOF	splash10-053u-9801000000-1ecce51cb5ab4778bf0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 10V, Positive-QTOF	splash10-00di-0001000090-a3be496af84b50f24c94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 20V, Positive-QTOF	splash10-001i-0729000010-f108e3327095a0b3b10a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacauline 40V, Positive-QTOF	splash10-01c1-2904010100-2447c8b9a9441eda9bc9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000443

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

131750862

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 Solacauline (HMDB0029373)

MOL for HMDB0029373 (Solacauline)

3D MOL for HMDB0029373 (Solacauline)

3D SDF for HMDB0029373 (Solacauline)

3D-SDF for HMDB0029373 (Solacauline)

PDB for HMDB0029373 (Solacauline)

3D PDB for HMDB0029373 (Solacauline)

SMILES for HMDB0029373 (Solacauline)

INCHI for HMDB0029373 (Solacauline)

Structure for HMDB0029373 (Solacauline)

3D Structure for HMDB0029373 (Solacauline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra