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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:27:20 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062675

Secondary Accession Numbers

HMDB62675

Metabolite Identification

Common Name

4beta,24S-dihydroxycholesterol

Description

4beta,24S-dihydroxycholesterol 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. 4beta,24S-dihydroxycholesterol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303231706272D          

 38 41  0  0  1  0            999 V2000
    6.4214   -0.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2348   -2.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.5711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5778   -0.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    2.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130    2.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4691    4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    1.9688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2339    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8749    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9763   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  9  6  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0062675
     RDKit          3D
4beta,24S-dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.0049   -2.5628   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -1.0911    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756   -0.2204   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -0.7013    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7098    0.6568    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.0099   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.7237   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    0.7021    0.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.6287   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.8808    0.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2720    2.3758    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.6533    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    1.2983    0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1318    1.1340    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0637    2.0656    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.6699    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    0.5406    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221    0.3778    0.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6699    1.1457   -1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7742   -1.0152   -0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8178   -1.0353   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584   -2.0069   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -1.8445    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.4990   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7109   -0.5331   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.2575    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5907   -1.3232    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.9874    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.4044    0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1004    0.5437   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -3.1140    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -2.6819   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -3.0294   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.9177    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   -0.1866   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -0.6124   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    0.8143   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -1.2722    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.2113    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.5189   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -2.1139   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.2000   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.3581    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.0173    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.1075   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    2.1462   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    2.4213   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.4028    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.6094    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    3.0143    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    3.3263    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    3.0629   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    1.0155    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.4666   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.9802    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    3.0875    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.4096    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    0.8425    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    2.0910   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585   -1.4151    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -1.1866   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -3.0256   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.9521   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -2.6268   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -1.9071    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.2320   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -1.5223   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.2045   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.3305    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.7579   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.2071    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -1.7862    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.1002    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.5239   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.1890   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.2230   -1.7894 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
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 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 17  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  1
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  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  0
 15 56  1  0
 16 57  1  0
 18 58  1  1
 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


  Mrv1652303231706272D          

 38 41  0  0  1  0            999 V2000
    6.4214   -0.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2348   -2.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.5711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5778   -0.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    2.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130    2.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4691    4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    1.9688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2339    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8749    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9763   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  9  6  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062675

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
IWXJGKGAPXGSCN-GCUSXLOISA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.023465650176874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.885128086666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.09152849411048

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.500174362553981

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1458764898827285

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.4165

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062675
     RDKit          3D
4beta,24S-dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.0049   -2.5628   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -1.0911    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756   -0.2204   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -0.7013    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7098    0.6568    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.0099   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.7237   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    0.7021    0.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.6287   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.8808    0.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2720    2.3758    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.6533    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    1.2983    0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1318    1.1340    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0637    2.0656    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.6699    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    0.5406    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221    0.3778    0.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6699    1.1457   -1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7742   -1.0152   -0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8178   -1.0353   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584   -2.0069   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -1.8445    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.4990   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7109   -0.5331   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.2575    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5907   -1.3232    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.9874    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.4044    0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1004    0.5437   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -3.1140    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -2.6819   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -3.0294   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.9177    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   -0.1866   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -0.6124   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    0.8143   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -1.2722    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.2113    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.5189   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -2.1139   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.2000   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.3581    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.0173    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.1075   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    2.1462   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    2.4213   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.4028    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.6094    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    3.0143    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    3.3263    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    3.0629   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    1.0155    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.4666   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.9802    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    3.0875    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.4096    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    0.8425    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    2.0910   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585   -1.4151    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -1.1866   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -3.0256   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.9521   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -2.6268   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -1.9071    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.2320   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -1.5223   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.2045   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.3305    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.7579   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.2071    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -1.7862    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.1002    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.5239   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.1890   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.2230   -1.7894 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
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 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 17  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  1
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  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  0
 15 56  1  0
 16 57  1  0
 18 58  1  1
 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                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      11.987  -1.480   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      13.320  -2.250   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.320  -0.710   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.653  -2.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.653  -3.790   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.319  -4.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       7.905  -3.788   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       6.579  -2.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.548  -1.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.318  -0.399   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.349   0.746   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.842   1.066   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.812  -0.078   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.336   1.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.860   2.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.891   3.995   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.415   5.460   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.384   4.316   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0       2.908   5.780   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.445   6.604   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       6.476   7.749   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       4.969   8.069   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.951   6.284   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.427   4.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.397   3.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.903   3.355   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.873   2.211   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.366   2.531   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       8.379   1.890   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.855   0.426   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.825  -0.719   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.289  -1.195   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.988  -2.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.654  -4.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   34                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   34                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   30                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   19   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   15   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   13   35                                             
CONECT   35   34                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0062675
HETATM    1  C1  UNL     1       7.005  -2.563  -0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.010  -1.091   0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.476  -0.220  -0.876  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.606  -0.701   0.729  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.710   0.657   1.015  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.592  -1.010  -0.331  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.176  -0.724  -0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.814   0.702   0.276  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.128   1.629  -0.871  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.473   0.881   0.864  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.272   2.376   1.127  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.176   2.653   0.774  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.777   1.298   0.938  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.132   1.134   0.338  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.064   2.066   1.086  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.447   1.670   0.805  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.855   0.541   0.243  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.322   0.378   0.067  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.670   1.146  -1.067  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.774  -1.015  -0.097  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.818  -1.035  -1.052  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.758  -2.007  -0.534  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.462  -1.844   0.223  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.874  -0.499  -0.186  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.711  -0.533  -1.679  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.590  -0.257   0.567  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.591  -1.323   0.285  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.181  -0.987   0.611  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.253   0.404   0.204  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.100   0.544  -1.255  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.320  -3.114   0.555  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.653  -2.682  -1.175  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.002  -3.029  -0.030  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.708  -0.918   1.094  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.856  -0.187  -1.768  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.479  -0.612  -1.200  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.619   0.814  -0.496  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.430  -1.272   1.668  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.767   1.211   0.201  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.956  -0.519  -1.263  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.716  -2.114  -0.563  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.562  -1.200  -0.817  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.928  -1.358   0.892  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.506   1.017   1.097  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.609   1.108  -1.724  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.221   2.146  -1.184  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.845   2.421  -0.569  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.495   0.403   1.890  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.369   2.609   2.211  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.987   3.014   0.612  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.644   3.326   1.522  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.278   3.063  -0.251  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.773   1.015   1.990  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.147   1.467  -0.718  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.793   1.980   2.169  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.855   3.088   0.707  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.218   2.410   1.104  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.880   0.843   0.909  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.824   2.091  -0.830  1.00  0.00           H  
HETATM   60  H30 UNL     1      -7.258  -1.415   0.842  1.00  0.00           H  
HETATM   61  H31 UNL     1      -7.456  -1.187  -1.960  1.00  0.00           H  
HETATM   62  H32 UNL     1      -6.209  -3.026  -0.335  1.00  0.00           H  
HETATM   63  H33 UNL     1      -5.642  -1.952  -1.629  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.772  -2.627  -0.156  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.656  -1.907   1.291  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.704  -0.232  -2.122  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.399  -1.522  -2.070  1.00  0.00           H  
HETATM   68  H38 UNL     1      -2.987   0.204  -2.076  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.875  -0.330   1.659  1.00  0.00           H  
HETATM   70  H40 UNL     1      -1.682  -1.758  -0.755  1.00  0.00           H  
HETATM   71  H41 UNL     1      -1.866  -2.207   0.939  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.456  -1.786   0.144  1.00  0.00           H  
HETATM   73  H43 UNL     1       0.034  -1.100   1.716  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.302   1.524  -1.590  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.696  -0.189  -1.592  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.989   0.223  -1.789  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   55   56
CONECT   16   17   17   57
CONECT   17   18   24
CONECT   18   19   20   58
CONECT   19   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

HMDB0062675
     RDKit          3D
4beta,24S-dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.0049   -2.5628   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -1.0911    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756   -0.2204   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -0.7013    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7098    0.6568    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.0099   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.7237   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    0.7021    0.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1284    1.6287   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.8808    0.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2720    2.3758    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.6533    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    1.2983    0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1318    1.1340    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0637    2.0656    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.6699    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    0.5406    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221    0.3778    0.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6699    1.1457   -1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7742   -1.0152   -0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8178   -1.0353   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584   -2.0069   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -1.8445    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.4990   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7109   -0.5331   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.2575    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5907   -1.3232    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.9874    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.4044    0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1004    0.5437   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -3.1140    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -2.6819   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -3.0294   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.9177    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   -0.1866   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -0.6124   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    0.8143   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -1.2722    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.2113    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.5189   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -2.1139   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.2000   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.3581    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.0173    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.1075   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    2.1462   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    2.4213   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.4028    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.6094    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    3.0143    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    3.3263    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    3.0629   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    1.0155    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.4666   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.9802    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    3.0875    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.4096    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    0.8425    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    2.0910   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585   -1.4151    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -1.1866   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -3.0256   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.9521   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -2.6268   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -1.9071    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.2320   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -1.5223   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.2045   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.3305    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.7579   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.2071    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -1.7862    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.1002    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.5239   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.1890   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.2230   -1.7894 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
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 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 17  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  1
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  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  0
 15 56  1  0
 16 57  1  0
 18 58  1  1
 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
(3beta,4beta,24S)-Cholest-5-ene-3,4,24-triol	ChEBI
(3b,4b,24S)-Cholest-5-ene-3,4,24-triol	Generator
(3Β,4β,24S)-cholest-5-ene-3,4,24-triol	Generator
4b,24S-Dihydroxycholesterol	Generator
4Β,24S-dihydroxycholesterol	Generator

Chemical Formula

C₂₇H₄₆O₃

Average Molecular Weight

418.662

Monoisotopic Molecular Weight

418.344695341

IUPAC Name

(1S,2R,5S,6R,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

Traditional Name

(1S,2R,5S,6R,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1

InChI Key

IWXJGKGAPXGSCN-GCUSXLOISA-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
4-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:86087 )
3beta-sterol (CHEBI:86087 )
4-hydroxy steroid (CHEBI:86087 )
oxysterol (CHEBI:86087 )
24-hydroxy steroid (CHEBI:86087 )

Ontology

Not Available

Not Available

Not Available

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	0.0057 g/l	ALOGPS
LogP	4.86	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.86	ALOGPS
logP	4.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-1.1	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	123.42 m³·mol⁻¹	ChemAxon
Polarizability	52.02 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]+	198.933	31661259
DarkChem	[M-H]-	200.708	31661259
DeepCCS	[M-2H]-	231.137	30932474
DeepCCS	[M+Na]+	205.156	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	210.5	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4beta,24S-dihydroxycholesterol	[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	2822.2	Standard polar	33892256
4beta,24S-dihydroxycholesterol	[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3479.0	Standard non polar	33892256
4beta,24S-dihydroxycholesterol	[H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3584.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4beta,24S-dihydroxycholesterol,1TMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3516.0	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,1TMS,isomer #2	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3429.7	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,1TMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3464.2	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,2TMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3419.0	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,2TMS,isomer #2	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3459.6	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,2TMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3388.0	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,3TMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C	3391.1	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,1TBDMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C(C)(C)C	3766.5	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,1TBDMS,isomer #2	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3667.1	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,1TBDMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3690.1	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,2TBDMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[Si](C)(C)C(C)(C)C	3914.9	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,2TBDMS,isomer #2	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[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	3941.6	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,2TBDMS,isomer #3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3821.6	Semi standard non polar	33892256
4beta,24S-dihydroxycholesterol,3TBDMS,isomer #1	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[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	4037.8	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 - 4beta,24S-dihydroxycholesterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-1009300000-e41981ddf6daeafdbf17	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4beta,24S-dihydroxycholesterol GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-2100159000-01bbaa6b2a8feb8d35b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4beta,24S-dihydroxycholesterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4beta,24S-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 - 4beta,24S-dihydroxycholesterol 10V, Positive-QTOF	splash10-0uxr-0003900000-a5e88815375a8606350a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 20V, Positive-QTOF	splash10-0f89-5109500000-922db04cf191f5914aae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 40V, Positive-QTOF	splash10-074l-7139100000-ef4061a5a9a4fb4efcdf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 10V, Negative-QTOF	splash10-014i-0002900000-2488715891f9b26feb11	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 20V, Negative-QTOF	splash10-014j-0009800000-8a66d313cc241c612a5d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 40V, Negative-QTOF	splash10-0fki-7009200000-a13f68ef66cdb4b5a4e2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 10V, Positive-QTOF	splash10-0kai-0209600000-7e924ac2c7c1bb617302	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 20V, Positive-QTOF	splash10-06si-7419200000-f9e90530cbe26ac10b00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 40V, Positive-QTOF	splash10-06yo-8982000000-bee5b7b7791a5a4f1d99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 10V, Negative-QTOF	splash10-014i-0000900000-f2cb6399034352e924c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 20V, Negative-QTOF	splash10-014i-0002900000-6466dddc3b24d18347fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4beta,24S-dihydroxycholesterol 40V, Negative-QTOF	splash10-014i-0002900000-671406ee8f3741d2c8f3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

86087

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 ]
Bodin K, Andersson U, Rystedt E, Ellis E, Norlin M, Pikuleva I, Eggertsen G, Bjorkhem I, Diczfalusy U: Metabolism of 4 beta -hydroxycholesterol in humans. J Biol Chem. 2002 Aug 30;277(35):31534-40. Epub 2002 Jun 20. [PubMed:12077124 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4beta,24S-dihydroxycholesterol (HMDB0062675)

MOL for HMDB0062675 (4beta,24S-dihydroxycholesterol)

3D MOL for HMDB0062675 (4beta,24S-dihydroxycholesterol)

3D SDF for HMDB0062675 (4beta,24S-dihydroxycholesterol)

3D-SDF for HMDB0062675 (4beta,24S-dihydroxycholesterol)

PDB for HMDB0062675 (4beta,24S-dihydroxycholesterol)

3D PDB for HMDB0062675 (4beta,24S-dihydroxycholesterol)

SMILES for HMDB0062675 (4beta,24S-dihydroxycholesterol)

INCHI for HMDB0062675 (4beta,24S-dihydroxycholesterol)

Structure for HMDB0062675 (4beta,24S-dihydroxycholesterol)

3D Structure for HMDB0062675 (4beta,24S-dihydroxycholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra