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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:50 UTC

Update Date

2022-03-07 03:17:50 UTC

HMDB ID

HMDB0062207

Secondary Accession Numbers

HMDB62207

Metabolite Identification

Common Name

3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate

Description

2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoic acid belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on 2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoic acid.

Structure

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


  Mrv1652305171800292D          

 32 35  0  0  0  0            999 V2000
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  0  0  0  0
 24 12  1  0  0  0  0
 22 16  1  0  0  0  0
 32 30  1  0  0  0  0
M  END

HMDB0257694
     RDKit          3D
3,7,12-Trihydroxycoprostanic acid (27,27,27-D3)
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.4940    0.2676    2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    0.8381    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850   -0.2393    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    0.1270   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9888   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -1.4362   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.6752   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.4251   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.9035   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.4998   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    0.3175    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.5114    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.8167   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    2.8835    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.0571    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.9567   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.1662   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    0.8270    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    1.9981    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    0.1811    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -0.7038    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.4039    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -1.3807   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.6507    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.2246   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.1493   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1288   -2.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.8831   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -2.0415    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    1.0361    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    0.6444    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    1.6613   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    0.6052    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -0.8341    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.6773    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    1.7824    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.1143    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.5196    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1328   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.1101   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.8519   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.7164   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.7573    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.3282   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -3.2624   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.3257   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -0.2718   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.5777   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.9400    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.2713    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.8905   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.1823    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.6848    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    1.7454   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    3.6558   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.0153   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    2.0567    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.9666   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    2.2548   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    0.6343   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    0.2004    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    2.5075    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    0.9532    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383   -0.4315    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.7809    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -0.6155    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -2.4223   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.0462   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -1.3772   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.4718    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -0.7616   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -2.3137   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -2.0774   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4088   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -2.9073    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -1.7829    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.3493    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.5216   -1.1212 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 24 12  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
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  9 49  1  0
 10 50  1  0
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 11 52  1  0
 12 53  1  0
 13 54  1  0
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 15 56  1  0
 15 57  1  0
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 17 60  1  0
 18 61  1  0
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 20 64  1  0
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 21 66  1  0
 23 67  1  0
 23 68  1  0
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 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
M  END


  Mrv1652305171800292D          

 32 35  0  0  0  0            999 V2000
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 26 27  1  0  0  0  0
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  1 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  0  0  0  0
 24 12  1  0  0  0  0
 22 16  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062207

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)

> <INCHI_KEY>
CNWPIIOQKZNXBB-UHFFFAOYSA-N

> <FORMULA>
C27H46O5

> <MOLECULAR_WEIGHT>
450.66

> <EXACT_MASS>
450.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52777635172487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.9146180650000013

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618758291832509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944064032502225

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
124.56579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257694
     RDKit          3D
3,7,12-Trihydroxycoprostanic acid (27,27,27-D3)
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.4940    0.2676    2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    0.8381    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850   -0.2393    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    0.1270   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9888   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -1.4362   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.6752   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.4251   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.9035   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.4998   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    0.3175    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.5114    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.8167   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    2.8835    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.0571    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.9567   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.1662   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    0.8270    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    1.9981    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    0.1811    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -0.7038    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.4039    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -1.3807   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.6507    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.2246   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.1493   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1288   -2.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.8831   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -2.0415    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    1.0361    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    0.6444    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    1.6613   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    0.6052    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -0.8341    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.6773    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    1.7824    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.1143    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.5196    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1328   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.1101   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.8519   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.7164   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.7573    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.3282   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -3.2624   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.3257   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -0.2718   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.5777   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.9400    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.2713    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.8905   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.1823    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.6848    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    1.7454   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    3.6558   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.0153   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    2.0567    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.9666   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    2.2548   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    0.6343   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    0.2004    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    2.5075    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    0.9532    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383   -0.4315    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.7809    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -0.6155    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -2.4223   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.0462   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -1.3772   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.4718    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -0.7616   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -2.3137   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -2.0774   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4088   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -2.9073    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -1.7829    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.3493    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.5216   -1.1212 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 24 12  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.830  -0.929   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
CONECT    1    2    3   30                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   16                                             
CONECT   23   22                                                            
CONECT   24   22   25   12                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29    8   11                                             
CONECT   29   28                                                            
CONECT   30    1   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0257694
HETATM    1  C1  UNL     1       6.494   0.268   2.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.102   0.838   0.993  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.285  -0.239   0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.787   0.127  -1.050  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.984  -0.989  -1.585  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.755  -1.436  -0.857  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.312  -2.675  -1.693  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.657  -0.425  -0.956  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.003   0.903  -0.416  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.617   1.500  -0.110  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.119   0.317   0.438  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.599   0.511   0.514  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.029   1.817  -0.175  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.354   2.883   0.369  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.488   2.057   0.244  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.272   0.957  -0.407  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.744   1.166  -0.370  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.395   0.827   0.914  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.930   1.998   1.487  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.543   0.181   1.943  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.470  -0.704   1.469  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.913  -0.404   0.105  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.585  -1.381  -0.854  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.412  -0.651   0.059  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.000  -1.225  -1.250  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.556  -1.149  -1.545  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.323  -0.129  -2.492  1.00  0.00           O  
HETATM   28  C25 UNL     1       0.347  -0.883  -0.354  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.420  -2.041   0.579  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.351   1.036   0.229  1.00  0.00           C  
HETATM   31  O4  UNL     1       8.445   0.644   0.694  1.00  0.00           O  
HETATM   32  O5  UNL     1       7.315   1.661  -1.014  1.00  0.00           O  
HETATM   33  H1  UNL     1       7.533   0.605   2.594  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.524  -0.834   2.334  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.855   0.677   3.166  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.536   1.782   1.126  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.981  -1.114   0.194  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.432  -0.520   0.952  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.426   1.133  -1.112  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.772   0.110  -1.671  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.704  -1.852  -1.734  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.744  -0.716  -2.660  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.062  -1.757   0.131  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.068  -2.328  -2.700  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.273  -3.262  -1.806  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.633  -3.326  -1.187  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.547  -0.272  -2.084  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.369   1.578  -1.250  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.644   0.940   0.468  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.843   2.271   0.654  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.221   1.890  -1.041  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.297   0.182   1.484  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.873   0.685   1.583  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.977   1.745  -1.260  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.309   3.656  -0.239  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.862   3.015  -0.113  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.494   2.057   1.329  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.971   0.967  -1.498  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.920   2.255  -0.620  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.224   0.634  -1.246  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.307   0.200   0.679  1.00  0.00           H  
HETATM   62  H30 UNL     1      -7.475   2.508   0.841  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.147   0.953   2.669  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.238  -0.432   2.596  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.769  -1.781   1.551  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.600  -0.615   2.186  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.252  -2.422  -0.690  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.571  -1.046  -1.889  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.672  -1.377  -0.544  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.277  -1.472   0.825  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.565  -0.762  -2.098  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.300  -2.314  -1.267  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.192  -2.077  -2.025  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.549  -0.409  -3.394  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.225  -2.907   0.236  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.087  -1.783   1.573  1.00  0.00           H  
HETATM   77  H45 UNL     1       1.411  -2.349   0.925  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.842   2.522  -1.121  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   30   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8   43
CONECT    7   44   45   46
CONECT    8    9   28   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   28   52
CONECT   12   13   24   53
CONECT   13   14   15   54
CONECT   14   55
CONECT   15   16   56   57
CONECT   16   17   22   58
CONECT   17   18   59   60
CONECT   18   19   20   61
CONECT   19   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   70
CONECT   25   26   71   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   31   32
CONECT   32   78
END

HMDB0257694
     RDKit          3D
3,7,12-Trihydroxycoprostanic acid (27,27,27-D3)
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.4940    0.2676    2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    0.8381    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850   -0.2393    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    0.1270   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9888   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -1.4362   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.6752   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.4251   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.9035   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.4998   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    0.3175    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.5114    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.8167   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    2.8835    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.0571    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.9567   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.1662   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    0.8270    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    1.9981    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    0.1811    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -0.7038    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.4039    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -1.3807   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.6507    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.2246   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.1493   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1288   -2.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.8831   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -2.0415    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    1.0361    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    0.6444    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    1.6613   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    0.6052    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -0.8341    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.6773    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    1.7824    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.1143    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -0.5196    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1328   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.1101   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -1.8519   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.7164   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.7573    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.3282   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -3.2624   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.3257   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -0.2718   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.5777   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.9400    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.2713    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.8905   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.1823    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.6848    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    1.7454   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    3.6558   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.0153   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    2.0567    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.9666   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    2.2548   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    0.6343   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    0.2004    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    2.5075    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    0.9532    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383   -0.4315    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.7809    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -0.6155    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -2.4223   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.0462   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -1.3772   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.4718    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -0.7616   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -2.3137   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -2.0774   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4088   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -2.9073    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -1.7829    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.3493    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.5216   -1.1212 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 24 12  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}heptanoate	Generator
3a,7a,12a-Trihydroxy-5b-cholestanate	Generator
3a,7a,12a-Trihydroxy-5b-cholestanic acid	Generator
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanic acid	Generator
3Α,7α,12α-trihydroxy-5β-cholestanate	Generator
3Α,7α,12α-trihydroxy-5β-cholestanic acid	Generator

Chemical Formula

C₂₇H₄₆O₅

Average Molecular Weight

450.66

Monoisotopic Molecular Weight

450.334524581

IUPAC Name

2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

Traditional Name

2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)

InChI Key

CNWPIIOQKZNXBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
7-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	0.015 g/l	ALOGPS
LogP	3.71	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.12	ALOGPS
logP	3.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.57 m³·mol⁻¹	ChemAxon
Polarizability	52.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	239.07	30932474
DeepCCS	[M+Na]+	214.299	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	215.8	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	CC(CCCC(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3311.3	Standard polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	CC(CCCC(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2935.4	Standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	CC(CCCC(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3814.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C	3820.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O	3899.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O	3893.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TMS,isomer #4	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O	3871.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C	3825.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C	3871.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O[Si](C)(C)C	3796.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TMS,isomer #4	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O	3920.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TMS,isomer #5	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O	3850.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TMS,isomer #6	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O	3883.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C	3737.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O[Si](C)(C)C	3666.3	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O[Si](C)(C)C	3684.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TMS,isomer #4	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O	3736.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,4TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C)C(=O)O[Si](C)(C)C	3595.9	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4073.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O	4099.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O	4095.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,1TBDMS,isomer #4	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O	4071.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4264.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4340.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4254.5	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TBDMS,isomer #4	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O	4335.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TBDMS,isomer #5	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O	4261.4	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,2TBDMS,isomer #6	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O	4298.6	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4401.2	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4337.8	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O[Si](C)(C)C(C)(C)C	4391.7	Semi standard non polar	33892256
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate,3TBDMS,isomer #4	CC(CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)C(=O)O	4399.5	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 - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc0-0443900000-c83ce621ebb8fa1bf6c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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 - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 10V, Positive-QTOF	splash10-00lr-0001900000-852d3949fa0da999fbb4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 20V, Positive-QTOF	splash10-015i-0007900000-7eea489d1d7efa89ad83	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 40V, Positive-QTOF	splash10-000i-1209400000-32cc970b446d3852e318	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 10V, Negative-QTOF	splash10-0002-0000900000-7e444665cccf50f6f849	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 20V, Negative-QTOF	splash10-001s-0003900000-1b58b94657c3cc05dac8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 40V, Negative-QTOF	splash10-052r-8008900000-3cc12b0a94eafaef10e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 10V, Negative-QTOF	splash10-0002-0000900000-3fe7d868e7c7a94755ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 20V, Negative-QTOF	splash10-0002-0001900000-9151449a5dad041205ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 40V, Negative-QTOF	splash10-052b-2016900000-e9afde0908906a577a49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 10V, Positive-QTOF	splash10-0uyi-0002900000-169704be042d3695ee3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 20V, Positive-QTOF	splash10-052r-3049200000-44c07c2f2871066a4c09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 40V, Positive-QTOF	splash10-0a4j-9722000000-f0fa36cc577d31ea19ec	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

541476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

623221

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate (HMDB0062207)

MOL for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

3D MOL for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

3D SDF for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

3D-SDF for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

PDB for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

3D PDB for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

SMILES for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

INCHI for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

Structure for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

3D Structure for HMDB0062207 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra