Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:14:10 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062401

Secondary Accession Numbers

HMDB62401

Metabolite Identification

Common Name

7alpha,24-dihydroxycholest-4-en-3-one

Description

7alpha,24-dihydroxycholest-4-en-3-one, also known as 4-cholesten-7alpha,24-diol-3-one, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Thus, 7alpha,24-dihydroxycholest-4-en-3-one is considered to be a bile acid lipid molecule. 7alpha,24-dihydroxycholest-4-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303211707142D          

 37 40  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  0  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  2  0  0  0  0  0  0  0  0  0
    1.5159    0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.1296    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  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  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0062401
     RDKit          3D
7alpha,24-dihydroxycholest-4-en-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    6.4416   -1.9621   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.5397   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -0.1553   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.4180   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.2890   -1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -0.7698    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.7560    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.4342    1.8208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8864    1.5978    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.9683    0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6541    1.3977   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    1.9436   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4236   -0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9787    0.9153   -0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8806    0.3493    0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2357   -0.3315    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.2235    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.2151    0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692   -0.8450   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.4713   -0.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4214   -1.7234   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932   -0.9383    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -1.6608    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7021   -0.8864   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493   -1.2105   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357    0.2007   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    0.4059   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    1.5612   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    2.0103   -1.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9399    3.0388   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -2.1422    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -2.6886   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279   -2.2066   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    0.1535    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.4932   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -0.6517   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.9351   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.6204   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -2.1482   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.1889    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -1.8259    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -1.6810    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.1268    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.1721    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.2859    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    2.3754    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    2.0109    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.9410    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.6340   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.2009   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.6057   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.0507   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    2.1602    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.1851   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.2419    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -1.4397    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.0043    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    0.5234    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.1735    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -1.3820   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.4276   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.6258   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -2.3134   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.3786   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.5461   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -1.5782    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -0.0471    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207   -1.7713    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -2.6814   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592    0.8434   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.3981   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.2774   -3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.4285   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.1971   -0.3129 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  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  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  0
  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  1
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
M  END


  Mrv1652303211707142D          

 37 40  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  0  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  2  0  0  0  0  0  0  0  0  0
    1.5159    0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.1296    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  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  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062401

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/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/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
LFFHZNXDGBQZCO-XGEBBOSUSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95519779708594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-14-[(2R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.062605384666666

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.141194679312584

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5185531882308573

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.75009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-14-[(2R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062401
     RDKit          3D
7alpha,24-dihydroxycholest-4-en-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    6.4416   -1.9621   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.5397   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -0.1553   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.4180   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.2890   -1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -0.7698    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.7560    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.4342    1.8208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8864    1.5978    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.9683    0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6541    1.3977   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    1.9436   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4236   -0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9787    0.9153   -0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8806    0.3493    0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2357   -0.3315    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.2235    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.2151    0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692   -0.8450   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.4713   -0.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4214   -1.7234   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932   -0.9383    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -1.6608    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7021   -0.8864   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493   -1.2105   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357    0.2007   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    0.4059   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    1.5612   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    2.0103   -1.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9399    3.0388   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -2.1422    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -2.6886   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279   -2.2066   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    0.1535    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.4932   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -0.6517   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.9351   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.6204   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -2.1482   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.1889    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -1.8259    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -1.6810    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.1268    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.1721    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.2859    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    2.3754    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    2.0109    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.9410    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.6340   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.2009   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.6057   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.0507   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    2.1602    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.1851   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.2419    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -1.4397    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.0043    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    0.5234    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.1735    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -1.3820   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.4276   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.6258   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -2.3134   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.3786   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.5461   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -1.5782    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -0.0471    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207   -1.7713    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -2.6814   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592    0.8434   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.3981   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.2774   -3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.4285   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.1971   -0.3129 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  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  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  0
  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  1
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-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  H   UNK     0       2.830   1.706   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       3.305   0.242   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.860   2.851   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.891   3.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.415   5.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.445   6.604   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.969   8.069   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.951   6.284   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.427   4.820   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.397   3.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.903   3.355   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.873   2.211   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       5.366   2.531   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       8.379   1.890   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.855   0.426   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.825  -0.719   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.289  -1.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.988  -2.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.654  -4.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
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   33                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    9   13   34                                             
CONECT   34   33                                                            
CONECT   35    2   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0062401
HETATM    1  C1  UNL     1       6.442  -1.962  -0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.029  -0.540  -0.607  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.167  -0.155  -2.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.517  -0.418  -0.232  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.863  -1.289  -1.085  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.364  -0.770   1.214  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.995  -0.756   1.793  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.174   0.434   1.821  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.886   1.598   2.576  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.295   0.968   0.835  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.654   1.398  -0.522  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.299   1.944  -1.024  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.746   1.424  -0.072  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.979   0.915  -0.695  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.881   0.349   0.362  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.236  -0.331   1.504  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.771  -0.223   1.684  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.001   0.215   0.515  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.169  -0.845  -0.519  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.945  -0.471  -0.324  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.421  -1.723  -0.975  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.993  -0.938   0.695  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.117  -1.661   0.047  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.702  -0.886  -1.059  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.849  -1.210  -1.465  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.936   0.201  -1.621  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.647   0.406  -1.286  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.028   1.561  -1.965  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.744   2.010  -1.427  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.940   3.039  -0.480  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.885  -2.142   0.606  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.607  -2.689  -0.545  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.228  -2.207  -1.133  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.596   0.154   0.046  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.281  -0.493  -2.643  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.047  -0.652  -2.519  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.241   0.935  -2.208  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.216   0.620  -0.479  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.628  -2.148  -0.682  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.095  -0.189   1.847  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.805  -1.826   1.292  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.500  -1.681   1.394  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.190  -1.127   2.889  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.405   0.172   2.718  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.169   1.286   3.580  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.100   2.375   2.674  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.686   2.011   1.963  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.848   1.941   1.312  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.930   0.634  -1.244  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.419   2.201  -0.565  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.060   1.606  -2.029  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.354   3.051  -1.034  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.874   2.160   0.721  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.728   0.185  -1.487  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.451   1.242   0.772  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.477  -1.440   1.500  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.716  -0.004   2.475  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.552   0.523   2.512  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.322  -1.173   2.075  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.132  -1.382  -0.419  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.159  -0.428  -1.561  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.609  -1.626  -0.367  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.260  -2.313  -1.420  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.883  -2.379  -0.261  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.725  -1.546  -1.815  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.562  -1.578   1.467  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.430  -0.047   1.229  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.921  -1.771   0.836  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.907  -2.681  -0.285  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.459   0.843  -2.329  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.764   2.398  -1.968  1.00  0.00           H  
HETATM   72  H42 UNL     1      -3.908   1.277  -3.041  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.046   2.428  -2.180  1.00  0.00           H  
HETATM   74  H44 UNL     1      -3.907   3.197  -0.313  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   18   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   18   53
CONECT   14   15   29   54
CONECT   15   16   20   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19
CONECT   19   60   61   62
CONECT   20   21   22   27
CONECT   21   63   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   25   26
CONECT   26   27   27   70
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   73
CONECT   30   74
END

HMDB0062401
     RDKit          3D
7alpha,24-dihydroxycholest-4-en-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    6.4416   -1.9621   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.5397   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -0.1553   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.4180   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.2890   -1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -0.7698    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.7560    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.4342    1.8208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8864    1.5978    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.9683    0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6541    1.3977   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    1.9436   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.4236   -0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9787    0.9153   -0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8806    0.3493    0.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2357   -0.3315    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.2235    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.2151    0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1692   -0.8450   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.4713   -0.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4214   -1.7234   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932   -0.9383    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -1.6608    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7021   -0.8864   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493   -1.2105   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357    0.2007   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    0.4059   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    1.5612   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    2.0103   -1.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9399    3.0388   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -2.1422    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -2.6886   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279   -2.2066   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    0.1535    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.4932   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -0.6517   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.9351   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.6204   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -2.1482   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.1889    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -1.8259    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -1.6810    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.1268    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.1721    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.2859    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    2.3754    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    2.0109    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.9410    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.6340   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.2009   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.6057   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.0507   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    2.1602    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.1851   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.2419    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -1.4397    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.0043    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    0.5234    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.1735    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -1.3820   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.4276   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.6258   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -2.3134   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.3786   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.5461   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -1.5782    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -0.0471    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207   -1.7713    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -2.6814   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592    0.8434   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.3981   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.2774   -3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.4285   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.1971   -0.3129 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  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  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  0
  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  1
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Cholesten-7alpha,24-diol-3-one	ChEBI
4-Cholesten-7a,24-diol-3-one	Generator
4-Cholesten-7α,24-diol-3-one	Generator
7a,24-Dihydroxycholest-4-en-3-one	Generator
7Α,24-dihydroxycholest-4-en-3-one	Generator

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.646

Monoisotopic Molecular Weight

416.329045277

IUPAC Name

(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-14-[(2R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-14-[(2R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C27H44O3/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/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

InChI Key

LFFHZNXDGBQZCO-XGEBBOSUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:48701 )
7alpha-hydroxy steroid (CHEBI:48701 )
cholestanoid (CHEBI:48701 )
24-hydroxy steroid (CHEBI:48701 )
C27 bile acids, alcohols, and derivatives (LMST04030170 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Depression (PMID: 35445772)

Alzheimer's Disease (PMID: 30337151)

Cancer

Colorectal cancer (PMID: 21724466)

Digestive system disorder

Gastrointestinal disorder

Chronic diarrhea (PMID: 19900947)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31643938)
Bile (PMID: 31643938)

Excreta

Biofluid or Excreta

Feces (PMID: 31643938)
Urine (PMID: 1112456)

Organ

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

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	0.0044 g/l	ALOGPS
LogP	4.25	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.25	ALOGPS
logP	5.06	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.75 m³·mol⁻¹	ChemAxon
Polarizability	50.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	201.314	31661259
DarkChem	[M-H]-	194.172	31661259
DeepCCS	[M-2H]-	223.03	30932474
DeepCCS	[M+Na]+	196.804	30932474
AllCCS	[M+H]+	207.6	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	205.9	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	210.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha,24-dihydroxycholest-4-en-3-one	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3785.8	Standard polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3477.6	Standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3740.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha,24-dihydroxycholest-4-en-3-one,1TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)O[Si](C)(C)C	3626.1	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,1TMS,isomer #2	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3562.1	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,1TMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3496.4	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,2TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3551.8	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,2TMS,isomer #2	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O)O[Si](C)(C)C	3462.7	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,2TMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3396.7	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3381.8	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3518.6	Standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3597.8	Standard polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,1TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3847.2	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,1TBDMS,isomer #2	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3783.4	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,1TBDMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	3730.1	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,2TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3993.7	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,2TBDMS,isomer #2	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3933.5	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,2TBDMS,isomer #3	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3825.7	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4033.2	Semi standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4134.6	Standard non polar	33892256
7alpha,24-dihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3806.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udv-2349200000-b3b01587fe1af9b630b9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3212090000-c1d0d34e656d7da400cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 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 - 7alpha,24-dihydroxycholest-4-en-3-one 10V, Positive-QTOF	splash10-00kb-0009200000-4cf75e191b124774d2ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 20V, Positive-QTOF	splash10-007k-3109100000-c6286fa0dc6f3f0ea5bf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 40V, Positive-QTOF	splash10-076r-4129000000-9bec2ca68ef0c19288df	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 10V, Negative-QTOF	splash10-014i-0004900000-1b4a764d3fd2c8b8c754	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 20V, Negative-QTOF	splash10-014j-0009600000-a0c11967d82e82fe7958	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 40V, Negative-QTOF	splash10-0072-6009000000-4634671937f1356686f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 10V, Positive-QTOF	splash10-0002-0009100000-6458acf0a4c3b215ac4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 20V, Positive-QTOF	splash10-06si-5539000000-9b2d7554d9a953a5ab20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 40V, Positive-QTOF	splash10-0041-9782000000-be7620b91ae22f907903	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 10V, Negative-QTOF	splash10-014i-0001900000-9ab766038edb4362fba9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 20V, Negative-QTOF	splash10-014j-1005900000-c1103d7035c5349e1754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxycholest-4-en-3-one 40V, Negative-QTOF	splash10-03di-0003900000-73b052937bf5a16c3edb	2021-09-22	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

C17331

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24755589

PDB ID

Not Available

ChEBI ID

48701

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7alpha,24-dihydroxycholest-4-en-3-one (HMDB0062401)

MOL for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

3D MOL for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

3D SDF for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

3D-SDF for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

PDB for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

3D PDB for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

SMILES for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

INCHI for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

Structure for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

3D Structure for HMDB0062401 (7alpha,24-dihydroxycholest-4-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra