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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:57:26 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060136

Secondary Accession Numbers

HMDB60136

Metabolite Identification

Common Name

(24S)-7alpha,24-Dihydroxycholesterol

Description

(24S)-7alpha,24-Dihydroxycholesterol, also known as 5-cholesten-3beta,7alpha,24(S)-triol or (24S)-cholest-5-ene-3b,7a,24-triol, 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. Thus, (24S)-7alpha,24-dihydroxycholesterol is considered to be a bile acid lipid molecule (24S)-7alpha,24-Dihydroxycholesterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 05091313572D          

 30 33  0  0  0  0            999 V2000
    1.6892    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985    7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    7.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    7.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    7.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    7.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    6.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7026    6.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    7.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9760    6.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2817    6.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3436    6.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1181    6.2780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    5.5589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0887    6.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1506    7.1281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7297    6.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5715    7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    4.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  1  0  0  0
 17  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  6  0  0  0
 21  8  1  6  0  0  0
 22 11  1  6  0  0  0
 23  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  1  0  0  0
 26  4  1  6  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 19 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END

HMDB0060136
     RDKit          3D
(24S)-7alpha,24-Dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.8023    1.2723    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.7993    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -0.2991    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    0.2355   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6617   -0.8247   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.1986    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.7585   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.2369   -0.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4793   -2.3216    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -0.1556   -0.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5375    1.0353   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.5943   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.8955   -0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0167    0.9176   -0.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4590    2.2527    0.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6311    2.4969    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    2.2316    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.1419    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    1.2592    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    0.1838    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2140    0.4963   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -1.1657    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -1.2432    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -0.1786    0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4109   -0.3321   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.1590    0.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0008   -1.5098    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.3882    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.5147   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -1.0013   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    0.7501    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    2.3625    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    0.9445    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    1.6509    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.2740    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.1575    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -0.2330    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.0476   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -1.0683   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -0.9195    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.7182    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.0794   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.6756   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -1.7115   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -1.9540    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -3.2642   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.6446    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.2121    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.7818   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.8521   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.2592   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    2.6994   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3062    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.8824   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    3.0810   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    2.5002    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    3.1719    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    1.2068    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    2.2806    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.2849    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.4780   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -1.6100    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -1.8499   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.2493    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -1.1145    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -0.7274   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    0.5872   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.1427   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.0929    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.2053    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.9152   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.9611    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.4198    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -0.7835   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.1140   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.6004   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  6
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv0541 05091313572D          

 30 33  0  0  0  0            999 V2000
    1.6892    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985    7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    7.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    7.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    7.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    7.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    6.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7026    6.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    7.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9760    6.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2817    6.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3436    6.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1181    6.2780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    5.5589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0887    6.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1506    7.1281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7297    6.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5715    7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    4.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  1  0  0  0
 17  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  6  0  0  0
 21  8  1  6  0  0  0
 22 11  1  6  0  0  0
 23  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  1  0  0  0
 26  4  1  6  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  6  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 19 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060136

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
ZNCHPOYZMVVJCK-LIZWOPGQSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80570835852601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.651266896666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.656727591395282

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.64749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α,24S-dihydroxycholesterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060136
     RDKit          3D
(24S)-7alpha,24-Dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.8023    1.2723    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.7993    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -0.2991    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    0.2355   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6617   -0.8247   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.1986    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.7585   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.2369   -0.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4793   -2.3216    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -0.1556   -0.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5375    1.0353   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.5943   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.8955   -0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0167    0.9176   -0.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4590    2.2527    0.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6311    2.4969    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    2.2316    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.1419    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    1.2592    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    0.1838    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2140    0.4963   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -1.1657    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -1.2432    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -0.1786    0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4109   -0.3321   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.1590    0.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0008   -1.5098    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.3882    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.5147   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -1.0013   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    0.7501    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    2.3625    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    0.9445    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    1.6509    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.2740    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.1575    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -0.2330    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.0476   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -1.0683   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -0.9195    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.7182    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.0794   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.6756   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -1.7115   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -1.9540    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -3.2642   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.6446    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.2121    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.7818   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.8521   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.2592   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    2.6994   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3062    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.8824   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    3.0810   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    2.5002    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    3.1719    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    1.2068    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    2.2806    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.2849    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.4780   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -1.6100    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -1.8499   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.2493    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -1.1145    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -0.7274   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    0.5872   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.1427   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.0929    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.2053    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.9152   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.9611    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.4198    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -0.7835   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.1140   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.6004   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  6
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       3.153  11.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.487  14.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.821  14.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.051  14.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.418  13.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.488  11.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.316  10.187   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.823   9.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.154  12.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.063  15.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.544  14.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.557  14.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.038  13.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.618  12.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.636  10.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.487  12.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.821  12.489   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.112  12.161   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.094  13.946   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.155  11.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.593  11.201   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.575  12.986   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.820  11.719   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.129  10.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.099  11.521   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.081  13.306   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.562  12.345   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.600  14.266   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.820  10.179   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.653   8.912   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    9   17                                                       
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9    6   23                                                       
CONECT   10   12   19                                                       
CONECT   11   13   22                                                       
CONECT   12   10   26                                                       
CONECT   13   11   27                                                       
CONECT   14   18   19                                                       
CONECT   15   18   24                                                       
CONECT   16    1    2   23                                                  
CONECT   17    3    6   20                                                  
CONECT   18   14   15   26                                                  
CONECT   19   10   14   28                                                  
CONECT   20    7   17   27                                                  
CONECT   21    8   25   27                                                  
CONECT   22   11   25   26                                                  
CONECT   23    9   16   29                                                  
CONECT   24   15   25   30                                                  
CONECT   25   21   22   24                                                  
CONECT   26    4   12   18   22                                             
CONECT   27    5   13   20   21                                             
CONECT   28   19                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0060136
HETATM    1  C1  UNL     1       7.802   1.272   1.098  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.376   0.799   1.243  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.293  -0.299   2.292  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.862   0.235  -0.074  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.662  -0.825  -0.435  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.417  -0.199   0.202  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.881  -0.758  -1.075  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.443  -1.237  -0.961  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.479  -2.322   0.111  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.518  -0.156  -0.518  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.537   1.035  -1.471  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.134   1.594  -1.522  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.515   0.895  -0.375  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.017   0.918  -0.425  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.459   2.253   0.122  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.631   2.497   1.244  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.847   2.232   0.595  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.613   1.142   0.614  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.991   1.259   1.117  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.864   0.184   0.578  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.214   0.496  -0.737  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.280  -1.166   0.770  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.809  -1.243   0.971  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.108  -0.179   0.158  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.411  -0.332  -1.304  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.624  -0.159   0.409  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.001  -1.510   0.176  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.490  -1.388   0.453  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.065  -0.515  -0.589  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.260  -1.001  -1.984  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.276   0.750   0.228  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.812   2.362   0.989  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.349   0.944   2.008  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.731   1.651   1.507  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.292  -1.274   1.768  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.361  -0.157   2.888  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.201  -0.233   2.946  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.891   1.048  -0.821  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.581  -1.068  -1.396  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.372  -0.919   1.014  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.895   0.718   0.536  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.031  -0.079  -1.931  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.481  -1.676  -1.308  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.173  -1.712  -1.903  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.091  -1.954   1.079  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.004  -3.264  -0.217  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.549  -2.645   0.329  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.781   0.212   0.485  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.843   0.782  -2.481  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.173   1.852  -1.018  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.365   1.259  -2.462  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.122   2.699  -1.432  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.117   1.306   0.558  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.376   0.882  -1.474  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.250   3.081  -0.590  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.147   2.500   2.079  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.270   3.172   0.952  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.006   1.207   2.249  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.413   2.281   0.864  1.00  0.00           H  
HETATM   60  H30 UNL     1      -7.852   0.285   1.147  1.00  0.00           H  
HETATM   61  H31 UNL     1      -7.250   1.478  -0.846  1.00  0.00           H  
HETATM   62  H32 UNL     1      -6.769  -1.610   1.689  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.632  -1.850  -0.051  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.463  -2.249   0.645  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.513  -1.115   2.024  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.516  -0.727  -1.865  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.701   0.587  -1.818  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.185  -1.143  -1.459  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.479   0.093   1.481  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.410  -2.205   0.923  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.178  -1.915  -0.827  1.00  0.00           H  
HETATM   72  H42 UNL     1      -0.390  -0.961   1.452  1.00  0.00           H  
HETATM   73  H43 UNL     1      -0.091  -2.420   0.354  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.559  -0.783  -2.710  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.336  -2.114  -1.938  1.00  0.00           H  
HETATM   76  H46 UNL     1      -1.193  -0.600  -2.387  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   44
CONECT    9   45   46   47
CONECT   10   11   29   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   29   53
CONECT   14   15   26   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   18   57
CONECT   18   19   24
CONECT   19   20   58   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0060136
     RDKit          3D
(24S)-7alpha,24-Dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.8023    1.2723    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.7993    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -0.2991    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    0.2355   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6617   -0.8247   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.1986    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.7585   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.2369   -0.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4793   -2.3216    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -0.1556   -0.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5375    1.0353   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.5943   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.8955   -0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0167    0.9176   -0.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4590    2.2527    0.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6311    2.4969    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    2.2316    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.1419    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    1.2592    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    0.1838    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2140    0.4963   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -1.1657    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -1.2432    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -0.1786    0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4109   -0.3321   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.1590    0.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0008   -1.5098    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.3882    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.5147   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -1.0013   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    0.7501    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    2.3625    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    0.9445    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    1.6509    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -1.2740    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.1575    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -0.2330    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.0476   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -1.0683   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -0.9195    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.7182    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.0794   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.6756   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -1.7115   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -1.9540    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -3.2642   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.6446    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.2121    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.7818   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.8521   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.2592   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    2.6994   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3062    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.8824   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    3.0810   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    2.5002    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    3.1719    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    1.2068    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    2.2806    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.2849    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.4780   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -1.6100    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -1.8499   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.2493    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -1.1145    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -0.7274   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    0.5872   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.1427   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.0929    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.2053    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.9152   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.9611    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.4198    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -0.7835   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.1140   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.6004   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  6
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24S)-7alpha-Dihydroxycholesterol	ChEBI
(24S)-Cholest-5-ene-3beta,7alpha,24-triol	ChEBI
5-Cholesten-3beta,7alpha,24(S)-triol	ChEBI
(24S)-7a-Dihydroxycholesterol	Generator
(24S)-7Α-dihydroxycholesterol	Generator
(24S)-Cholest-5-ene-3b,7a,24-triol	Generator
(24S)-Cholest-5-ene-3β,7α,24-triol	Generator
5-Cholesten-3b,7a,24(S)-triol	Generator
5-Cholesten-3β,7α,24(S)-triol	Generator
(24S)-7a,24-Dihydroxycholesterol	Generator
(24S)-7Α,24-dihydroxycholesterol	Generator
7a,24S-Dihydroxycholesterol	HMDB
7Α,24S-dihydroxycholesterol	HMDB

Chemical Formula

C₂₇H₄₆O₃

Average Molecular Weight

418.6523

Monoisotopic Molecular Weight

418.344695338

IUPAC Name

(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Traditional Name

7α,24S-dihydroxycholesterol

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1

InChI Key

ZNCHPOYZMVVJCK-LIZWOPGQSA-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
24-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

oxysterol (CHEBI:37640 )
7alpha,24-dihydroxycholesterol (CHEBI:37640 )
C27 bile acids, alcohols, and derivatives (LMST04030168 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060136)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0085 g/L	ALOGPS
logP	4.28	ALOGPS
logP	4.65	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.65 m³·mol⁻¹	ChemAxon
Polarizability	51.81 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.94	31661259
DarkChem	[M-H]-	196.026	31661259
DeepCCS	[M-2H]-	235.175	30932474
DeepCCS	[M+Na]+	209.645	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	209.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(24S)-7alpha,24-Dihydroxycholesterol	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2930.0	Standard polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3460.5	Standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3608.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24S)-7alpha,24-Dihydroxycholesterol,1TMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3478.3	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,1TMS,isomer #2	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3464.6	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,1TMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3478.0	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,2TMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3443.4	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,2TMS,isomer #2	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3488.6	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,2TMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3372.6	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,3TMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3381.5	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,1TBDMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C(C)(C)C	3729.2	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,1TBDMS,isomer #2	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3696.6	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,1TBDMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3701.4	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,2TBDMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C(C)(C)C	3930.1	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,2TBDMS,isomer #2	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C(C)(C)C	3952.9	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,2TBDMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3830.5	Semi standard non polar	33892256
(24S)-7alpha,24-Dihydroxycholesterol,3TBDMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C(C)(C)C	4068.5	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 - (24S)-7alpha,24-Dihydroxycholesterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1229400000-4cb092440fa034e3c3c1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol GC-MS (3 TMS) - 70eV, Positive	splash10-00xu-2110149000-138cf2097993192ea364	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (24S)-7alpha,24-Dihydroxycholesterol 10V, Positive-QTOF	splash10-0ue9-0007900000-17814845dbf0bec54cfd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol 20V, Positive-QTOF	splash10-0f89-3009400000-fd95622ed3f4f1fae1c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol 40V, Positive-QTOF	splash10-00fr-4029000000-2ff2399af3ceac8f9cf5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol 10V, Negative-QTOF	splash10-014i-0005900000-a892257c0a1e6d75d1d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol 20V, Negative-QTOF	splash10-00kb-0009500000-66d60259ffcab13684b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-7alpha,24-Dihydroxycholesterol 40V, Negative-QTOF	splash10-0fl9-7009200000-99af00a0dfd9097d149b	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KEGG Compound ID

C15518

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954196

PDB ID

Not Available

ChEBI ID

37640

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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.

Enzymes

Enzyme Details

1. 3 beta-hydroxysteroid dehydrogenase type 7

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: The 3-beta-HSD enzymatic system plays a crucial role in the biosynthesis of all classes of hormonal steroids. HSD VII is active against four 7-alpha-hydroxylated sterols. Does not metabolize several different C(19/21) steroids as substrates. Involved in bile acid synthesis.
Gene Name:: HSD3B7
Uniprot ID:: Q9H2F3
Molecular weight:: 21322.265

Reactions

(24S)-7alpha,24-Dihydroxycholesterol + NAD → 7 alpha,24-Dihydroxy-4-cholesten-3-one + NADH + Hydrogen Ion	details

Showing metabocard for (24S)-7alpha,24-Dihydroxycholesterol (HMDB0060136)

MOL for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

3D MOL for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

3D SDF for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

3D-SDF for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

PDB for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

3D PDB for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

SMILES for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

INCHI for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

Structure for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

3D Structure for HMDB0060136 ((24S)-7alpha,24-Dihydroxycholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions