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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:17:37 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062419

Secondary Accession Numbers

HMDB62419

Metabolite Identification

Common Name

7alpha,24-dihydroxy-5beta-cholestan-3-one

Description

7alpha,24-dihydroxy-5beta-cholestan-3-one, also known as 5beta-cholestan-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-dihydroxy-5beta-cholestan-3-one is considered to be a bile acid lipid molecule. 7alpha,24-dihydroxy-5beta-cholestan-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


  Mrv1652303211707172D          

 38 41  0  0  1  0            999 V2000
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M  END

HMDB0062419
     RDKit          3D
7alpha,24-dihydroxy-5beta-cholestan-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652303211707172D          

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    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  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 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>
HMDB0062419

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
FGKQZAUZOBFLBY-YUOMIZQASA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.18905160286107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,9R,10R,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}]heptadecan-5-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.108439719666668

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.9878464551046

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.7789746459014

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47731382637852204

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
121.92339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,9R,10R,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}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062419
     RDKit          3D
7alpha,24-dihydroxy-5beta-cholestan-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
    8.1854   -0.1057   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.3207    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.4542   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    0.8883    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    2.0107   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.7746    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    0.5048    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.4347    0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    1.8017    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.1677   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4593   -1.1167   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -1.6219   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.5753   -0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2300   -0.9929   -0.6646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9667    0.1010    0.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2946    0.3888    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    0.8929    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.2137    0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0083   -1.4336    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.3060    0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4842   -1.4547    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    0.8191    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.8943   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004    1.2434   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389    1.8585   -2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232   -0.2370   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -0.7903   -0.9376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1861   -0.3776   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -1.0013   -2.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0110   -0.2810   -2.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -1.1069   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    0.4727    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4297    0.4551   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.2655    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -1.4391   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    0.3740   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -0.5268   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    0.9908    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    1.8160   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.0783    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    1.6528    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    1.2569   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.4737   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.2998    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    1.8001    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    2.3340    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    2.5181    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.9994   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.8497   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.7874   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.6636   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -2.6210   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.3243   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -1.9802   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.0097   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -0.4165    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    1.2624    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.7163    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    1.2555    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.8480    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.1420    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -2.1984    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.9549    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.2193    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -1.0898    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    0.3876    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    1.2753    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    2.6202    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.4166   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   -0.6243   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592   -0.5894   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   -1.9110   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.7113   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.7331   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.0604   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    0.6883   -2.7837 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  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  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  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  6
 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
 26 71  1  0
 27 72  1  1
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  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  H   UNK     0       5.921   5.140   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       4.415   5.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.445   6.604   0.000  0.00  0.00           C+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   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21   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    HMDB0062419
HETATM    1  C1  UNL     1       8.185  -0.106  -0.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.659  -0.321   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.173  -0.454  -1.413  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.123   0.888   0.726  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.389   2.011  -0.030  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.734   0.775   1.255  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.675   0.505   0.222  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.302   0.435   0.872  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.069   1.802   1.480  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.224   0.168  -0.122  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.459  -1.117  -0.901  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.108  -1.622  -1.340  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.827  -0.575  -0.796  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.230  -0.993  -0.665  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.967   0.101   0.105  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.295   0.389   1.410  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.861   0.893   1.141  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.119  -0.214   0.509  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.008  -1.434   1.394  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.404  -0.306   0.324  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.484  -1.455   1.335  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.213   0.819   0.877  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.505   1.894  -0.150  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.300   1.243  -1.227  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.839   1.859  -2.121  1.00  0.00           O  
HETATM   26  C24 UNL     1      -6.423  -0.237  -1.176  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.039  -0.790  -0.938  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.186  -0.378  -2.118  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.831  -1.001  -2.071  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.011  -0.281  -2.963  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.689  -1.107  -0.108  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.507   0.473   0.766  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.430   0.455  -1.019  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.528  -1.266   0.575  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.671  -1.439  -1.501  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.546   0.374  -1.755  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.044  -0.527  -2.116  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.810   0.991   1.648  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.898   1.816  -0.856  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.759  -0.078   2.011  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.502   1.653   1.894  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.666   1.257  -0.585  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.930  -0.474  -0.251  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.331  -0.300   1.673  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.827   1.800   2.540  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.219   2.334   0.947  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.922   2.518   1.256  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.049   0.999  -0.797  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.081  -1.850  -0.397  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.067  -0.787  -1.802  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.058  -1.664  -2.451  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.121  -2.621  -0.965  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.731   0.324  -1.447  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.337  -1.980  -0.197  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.954   1.010  -0.507  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.324  -0.416   2.144  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.799   1.262   1.872  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.999   1.716   0.419  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.436   1.255   2.104  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.003  -1.848   1.575  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.502  -1.142   2.319  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.588  -2.198   0.889  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.515  -1.955   1.469  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.226  -2.219   1.007  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.842  -1.090   2.317  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.222   0.388   1.146  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.834   1.275   1.790  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.192   2.620   0.355  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.618   2.417  -0.507  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.752  -0.624  -2.168  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.159  -0.589  -0.444  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.141  -1.911  -0.969  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.691  -0.711  -3.038  1.00  0.00           H  
HETATM   74  H44 UNL     1      -4.162   0.733  -2.155  1.00  0.00           H  
HETATM   75  H45 UNL     1      -2.914  -2.060  -2.447  1.00  0.00           H  
HETATM   76  H46 UNL     1      -2.233   0.688  -2.784  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   70   71
CONECT   27   28   72
CONECT   28   29   73   74
CONECT   29   30   75
CONECT   30   76
END

HMDB0062419
     RDKit          3D
7alpha,24-dihydroxy-5beta-cholestan-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
    8.1854   -0.1057   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.3207    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.4542   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    0.8883    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    2.0107   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.7746    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    0.5048    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.4347    0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    1.8017    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.1677   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4593   -1.1167   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -1.6219   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.5753   -0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2300   -0.9929   -0.6646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9667    0.1010    0.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2946    0.3888    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    0.8929    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.2137    0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0083   -1.4336    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.3060    0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4842   -1.4547    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    0.8191    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.8943   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004    1.2434   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389    1.8585   -2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232   -0.2370   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -0.7903   -0.9376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1861   -0.3776   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -1.0013   -2.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0110   -0.2810   -2.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -1.1069   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    0.4727    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4297    0.4551   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.2655    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -1.4391   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    0.3740   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -0.5268   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    0.9908    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    1.8160   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.0783    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    1.6528    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    1.2569   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.4737   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.2998    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    1.8001    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    2.3340    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    2.5181    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.9994   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.8497   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.7874   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.6636   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -2.6210   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.3243   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -1.9802   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.0097   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -0.4165    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    1.2624    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.7163    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    1.2555    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.8480    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.1420    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -2.1984    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.9549    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.2193    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -1.0898    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    0.3876    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    1.2753    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    2.6202    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.4166   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   -0.6243   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592   -0.5894   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   -1.9110   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.7113   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.7331   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.0604   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    0.6883   -2.7837 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  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  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  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  6
 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
 26 71  1  0
 27 72  1  1
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5beta-Cholestan-7alpha,24-diol-3-one	ChEBI
5b-Cholestan-7a,24-diol-3-one	Generator
5Β-cholestan-7α,24-diol-3-one	Generator
7a,24-Dihydroxy-5b-cholestan-3-one	Generator
7Α,24-dihydroxy-5β-cholestan-3-one	Generator

Chemical Formula

C₂₇H₄₆O₃

Average Molecular Weight

418.662

Monoisotopic Molecular Weight

418.344695341

IUPAC Name

(1S,2S,7R,9R,10R,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}]heptadecan-5-one

Traditional Name

(1S,2S,7R,9R,10R,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}]heptadecan-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)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

InChI Key

FGKQZAUZOBFLBY-YUOMIZQASA-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-oxosteroid
Hydroxysteroid
3-oxo-5-beta-steroid
7-hydroxysteroid
Oxosteroid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:48698 )
7alpha-hydroxy steroid (CHEBI:48698 )
24-hydroxy steroid (CHEBI:48698 )
C27 bile acids, alcohols, and derivatives (LMST04030169 )

Ontology

Physiological effect

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

Source

Exogenous

Exogenous (HMDB: HMDB0062419)

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	0.0026 g/l	ALOGPS
LogP	4.47	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	5.11	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.78	ChemAxon
pKa (Strongest Basic)	-0.48	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	121.92 m³·mol⁻¹	ChemAxon
Polarizability	51.19 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]+	202.937	31661259
DarkChem	[M-H]-	198.385	31661259
DeepCCS	[M-2H]-	221.85	30932474
DeepCCS	[M+Na]+	195.828	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.9	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	209.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha,24-dihydroxy-5beta-cholestan-3-one	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	2611.2	Standard polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3461.1	Standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one	[H]C(O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C	3669.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O)O[Si](C)(C)C	3494.2	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O[Si](C)(C)C	3421.3	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O	3454.4	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,1TMS,isomer #4	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[Si](C)(C)C)=C[C@H]1C[C@H]3O	3405.0	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3375.8	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O)O[Si](C)(C)C	3383.5	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,2TMS,isomer #3	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@H]1C[C@H]3O)O[Si](C)(C)C	3422.7	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,2TMS,isomer #4	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[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C	3325.2	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,2TMS,isomer #5	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@H]1C[C@H]3O[Si](C)(C)C	3349.6	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3327.3	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3441.5	Standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3569.0	Standard polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,3TMS,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@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3355.9	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,3TMS,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@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3419.7	Standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,3TMS,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@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3570.6	Standard polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3729.5	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3647.0	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O	3689.4	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,1TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)=C[C@H]1C[C@H]3O	3625.5	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3844.0	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3840.0	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,2TBDMS,isomer #3	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[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3902.9	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,2TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3764.0	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,2TBDMS,isomer #5	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[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3799.1	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3962.7	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4012.5	Standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-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)CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3797.4	Standard polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,3TBDMS,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[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4004.5	Semi standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,3TBDMS,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[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3919.4	Standard non polar	33892256
7alpha,24-dihydroxy-5beta-cholestan-3-one,3TBDMS,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[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3798.2	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-dihydroxy-5beta-cholestan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-1439300000-9fb716d8e11dcca6c74a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one GC-MS (2 TMS) - 70eV, Positive	splash10-0002-2111090000-39cb3d54cef6ebb3b24b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-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-dihydroxy-5beta-cholestan-3-one 10V, Positive-QTOF	splash10-0uxr-0005900000-d125af03778a01c6b69d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 20V, Positive-QTOF	splash10-0f89-4109400000-6c5fc8cc8c08c6d78f9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 40V, Positive-QTOF	splash10-05fr-3029000000-5f9380f0261afd7a9f4f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 10V, Negative-QTOF	splash10-014i-0004900000-94438950b4a954cc3841	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 20V, Negative-QTOF	splash10-014j-0009700000-4371c9cf78b4fb6c9e92	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 40V, Negative-QTOF	splash10-0v5i-8009200000-d070079ff6b25f7ed3d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 10V, Positive-QTOF	splash10-0udi-0208900000-2a3102cc051145159ccf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 20V, Positive-QTOF	splash10-001i-6419100000-80d5fdf3ec2b772926eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 40V, Positive-QTOF	splash10-0541-5971000000-5c231386ca8cf0142cad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 10V, Negative-QTOF	splash10-014i-0000900000-f2cb6399034352e924c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 20V, Negative-QTOF	splash10-014i-0001900000-245cb5660a0260df4aad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,24-dihydroxy-5beta-cholestan-3-one 40V, Negative-QTOF	splash10-014i-0002900000-b6b86cbf7652cc9add99	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

24755523

PDB ID

Not Available

ChEBI ID

48698

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-dihydroxy-5beta-cholestan-3-one (HMDB0062419)

MOL for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

3D MOL for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

3D SDF for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

3D-SDF for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

PDB for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

3D PDB for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

SMILES for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

INCHI for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

Structure for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

3D Structure for HMDB0062419 (7alpha,24-dihydroxy-5beta-cholestan-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra