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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000524

Secondary Accession Numbers

HMDB0000655
HMDB00524
HMDB00655

Metabolite Identification

Common Name

5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol

Description

5β-Cholestane-3α,7α,12α,25-tetrol is an intermediate in the bile acid synthetic pathway, and is secreted into the bile and urine following glucuronidation. It does not undergo enterohepatic circulation. In cerebrotendinous xanthomatosis (CTX), a bile acid synthesis disorder caused by sterol 27-hydroxylase (CYP27) deficiency, early intermediates and cholestanol accumulate in a variety of tissues, and glucuronides of 25-hydroxylated bile alcohols are released in bile, blood, and urine (PMID: 11181760 ). Bile acid synthesis from cholesterol is tightly regulated via a feedback mechanism mediated by the farnesoid X receptor (FXR), a nuclear receptor activated by bile acids. Synthesis via the classic pathway is initiated by a series of cholesterol ring modifications and followed by the side chain cleavage. The enhanced cholesterol 7 alpha-hydroxylase (CYP7A1) expression in CYP27 deficiency may be the result of a decreased flux of bile acids and bile alcohols into the liver, while production of FXR-activating 5β-cholestane-3α,7α,12α,25-tetrol is increased (PMID: 15145977 ).

Structure

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


  Mrv1652304202022182D          

 36 39  0  0  0  0            999 V2000
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 9999.264310000.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  1  0  0  0
 22  7  1  6  0  0  0
 17 36  1  6  0  0  0
M  END

HMDB0000524
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.4556   -3.0186    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304202022182D          

 36 39  0  0  0  0            999 V2000
 9999.9783 9998.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.479710001.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264910001.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  3  1  6  0  0  0
 16  1  1  6  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14  4  1  1  0  0  0
 13  5  1  1  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 19  6  1  6  0  0  0
 20  8  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  6  0  0  0
 26 27  1  0  0  0  0
 26 34  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21  2  1  1  0  0  0
 22  7  1  6  0  0  0
 17 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000524

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
NTIXPPFPXLYJCT-RNUSRIHUSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.677

> <EXACT_MASS>
436.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.15902255791773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5077779629999988

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768466611097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12586972084882098

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.71059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000524
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.4556   -3.0186    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -1.6156   -0.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8688   -1.1121    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    0.2080    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    0.3649    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.6835    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    1.7482    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    1.9271   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    2.7082    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -0.7768   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7279    0.5573   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6710   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.1442   -1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8506   -0.1054   -1.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5858   -0.1102   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7938   -0.9430    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.8667    0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2707   -2.6347    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -1.2175   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3019   -2.0213   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -0.3603   -0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3828   -1.6243   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557   -0.4298    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.1618    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.2580    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7633    2.0712    1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.8254    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.8668   -0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5349    1.6517   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.8109   -2.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6937    1.6528   -3.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -2.9416    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -3.6169    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -3.5919   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.7986   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.2015    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346   -1.8476    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.0932    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.2512   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    0.2908    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -0.4698    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.7671    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503    1.0378    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    1.4692    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    2.4192   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    2.7173   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    1.0085   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.5034    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.5688    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    0.5707   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    1.3810   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.0557   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    1.7376   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7185   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.1663   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.9617    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.6177    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.3619    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -2.5624   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -3.6202    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -3.0507   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.1522   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.6391   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.6951   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -1.7030   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -2.4759   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.3415    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -1.4022    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.2381    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -0.9185    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2785    1.3282    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    3.0056    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    2.1306    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.7391   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    0.5951   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    2.4361   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    2.2474   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.2374   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    2.4452   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 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
 17 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  1
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  6
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0    8666.6268663.211   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8666.6228669.399   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6418663.211   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8662.6358662.444   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0    8662.6358667.071   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    8663.9648664.769   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8666.6228664.769   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8665.2938667.071   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8661.3058666.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9718665.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.9718663.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3058663.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6328665.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6328663.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9658663.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.2998663.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2948668.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.9618667.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.9618666.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.2948665.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6288667.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.6288666.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0938665.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.9988667.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.0938668.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8668.0938669.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8669.4298670.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8670.7618669.868   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8672.0978670.638   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4338669.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.7658670.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.2038668.536   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8672.6638668.536   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8666.7618670.638   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0    8669.4298669.098   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0    8665.2948670.162   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   21                                                            
CONECT    3   11                                                            
CONECT    4   14                                                            
CONECT    5   13                                                            
CONECT    6   19                                                            
CONECT    7   22                                                            
CONECT    8   20                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    3                                                  
CONECT   12   11   14                                                       
CONECT   13   14    9    5   19                                             
CONECT   14   13   15   12    4                                             
CONECT   15   14   16                                                       
CONECT   16   15    1   20                                                  
CONECT   17   18   21   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   13    6                                             
CONECT   20   19   16    8   22                                             
CONECT   21   22   25   17    2                                             
CONECT   22   21   23   20    7                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   26   35   21   24                                             
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   26                                                            
CONECT   35   25                                                            
CONECT   36   17                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0000524
HETATM    1  C1  UNL     1       2.456  -3.019   0.243  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.698  -1.616  -0.396  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.869  -1.112   0.439  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.432   0.208   0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.625   0.365   1.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.294   1.683   0.946  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.447   1.748   1.934  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.812   1.927  -0.434  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.406   2.708   1.335  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.485  -0.777  -0.244  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.728   0.557  -0.947  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.520   0.671  -1.938  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.477   0.144  -1.010  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.851  -0.105  -1.402  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.586  -0.110  -0.041  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.794  -0.943   0.878  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.773  -1.867   0.232  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.271  -2.635   1.249  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.187  -1.218  -0.690  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.302  -2.021  -1.979  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.029  -0.360  -0.181  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.383  -1.624  -0.922  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.656  -0.430   1.175  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.133  -0.162   1.186  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.454   1.258   0.766  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.763   2.071   1.861  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.204   1.825   0.144  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.614   0.867  -0.900  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.535   1.652  -1.607  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.534   0.811  -2.333  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.694   1.653  -3.048  1.00  0.00           O  
HETATM   32  H1  UNL     1       2.384  -2.942   1.338  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.417  -3.617   0.100  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.713  -3.592  -0.286  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.017  -1.799  -1.437  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.622  -1.202   1.537  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.735  -1.848   0.354  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.778   1.093   0.277  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.870   0.251  -0.855  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.258   0.291   2.170  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.337  -0.470   0.972  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.874   2.767   2.004  1.00  0.00           H  
HETATM   43  H12 UNL     1       8.250   1.038   1.654  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.119   1.469   2.960  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.976   2.419  -1.009  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.613   2.717  -0.407  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.158   1.008  -0.916  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.202   2.503   2.300  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.415  -0.569   0.885  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.583   0.571  -1.610  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.590   1.381  -0.245  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.729   0.056  -2.822  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.476   1.738  -2.189  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.351   0.718  -0.040  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.007  -1.166  -1.761  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.471   0.962   0.308  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.481  -1.618   1.450  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.243  -0.362   1.673  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.403  -2.562  -0.393  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.287  -3.620   1.040  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.096  -3.051  -1.735  1.00  0.00           H  
HETATM   62  H31 UNL     1       1.314  -2.152  -2.344  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.359  -1.639  -2.788  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.965  -1.695  -1.928  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.502  -1.703  -0.976  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.059  -2.476  -0.293  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.164   0.341   1.816  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.497  -1.402   1.683  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.454  -0.238   2.261  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.707  -0.919   0.647  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.278   1.328   0.056  1.00  0.00           H  
HETATM   72  H41 UNL     1      -6.754   3.006   1.527  1.00  0.00           H  
HETATM   73  H42 UNL     1      -4.446   2.131   0.876  1.00  0.00           H  
HETATM   74  H43 UNL     1      -5.490   2.739  -0.420  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.408   0.595  -1.597  1.00  0.00           H  
HETATM   76  H45 UNL     1      -3.076   2.436  -0.959  1.00  0.00           H  
HETATM   77  H46 UNL     1      -4.077   2.247  -2.402  1.00  0.00           H  
HETATM   78  H47 UNL     1      -3.116   0.237  -3.113  1.00  0.00           H  
HETATM   79  H48 UNL     1      -2.251   2.445  -3.330  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   10   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8    9
CONECT    7   42   43   44
CONECT    8   45   46   47
CONECT    9   48
CONECT   10   11   19   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   19   54
CONECT   14   15   30   55
CONECT   15   16   21   56
CONECT   16   17   57   58
CONECT   17   18   19   59
CONECT   18   60
CONECT   19   20
CONECT   20   61   62   63
CONECT   21   22   23   28
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27   71
CONECT   26   72
CONECT   27   28   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   78
CONECT   31   79
END

HMDB0000524
     RDKit          3D
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.4556   -3.0186    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -1.6156   -0.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8688   -1.1121    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    0.2080    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    0.3649    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.6835    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    1.7482    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    1.9271   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    2.7082    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -0.7768   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7279    0.5573   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6710   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.1442   -1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8506   -0.1054   -1.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5858   -0.1102   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7938   -0.9430    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.8667    0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2707   -2.6347    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -1.2175   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3019   -2.0213   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -0.3603   -0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3828   -1.6243   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557   -0.4298    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.1618    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.2580    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7633    2.0712    1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.8254    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.8668   -0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5349    1.6517   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.8109   -2.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6937    1.6528   -3.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -2.9416    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -3.6169    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -3.5919   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.7986   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.2015    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346   -1.8476    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.0932    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.2512   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    0.2908    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -0.4698    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.7671    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503    1.0378    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    1.4692    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    2.4192   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    2.7173   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    1.0085   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.5034    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.5688    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    0.5707   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    1.3810   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.0557   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    1.7376   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7185   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.1663   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    0.9617    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.6177    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.3619    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -2.5624   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -3.6202    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -3.0507   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.1522   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.6391   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.6951   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -1.7030   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -2.4759   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.3415    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -1.4022    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.2381    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -0.9185    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2785    1.3282    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    3.0056    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    2.1306    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.7391   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    0.5951   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    2.4361   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    2.2474   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.2374   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    2.4452   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 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
 17 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  1
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  6
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5b-Cholestane-3a,7a,12a,25-tetrol	Generator
5Β-cholestane-3α,7α,12α,25-tetrol	Generator
5 beta Cholestane-3 alpha,7 alpha,12 alpha,25-tetrol	HMDB
5 beta-Cholestane-3 beta,7 alpha,12 alpha,25-tetrol	HMDB
Cholestane-3,7,12,25-tetrol	HMDB
(3Α,5β,7α,12α)-cholestane-3,7,12,25-tetrol	HMDB
3Α,7α,12α,25-tetrahydroxycoprostane	HMDB
(3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12,25-tetrol	HMDB
3alpha,7alpha,12alpha,25-Tetrahydroxycoprostane	HMDB
5b-Cholestan-3a,7a,12a,25-tetrol	HMDB
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol	Generator

Chemical Formula

C₂₇H₄₈O₄

Average Molecular Weight

436.677

Monoisotopic Molecular Weight

436.355260026

IUPAC Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

Traditional Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

CAS Registry Number

18866-87-0

SMILES

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

InChI Identifier

InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChI Key

NTIXPPFPXLYJCT-RNUSRIHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
25-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C27 bile acids, alcohols, and derivatives (LMST04030037 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0000524)
Extracellular (HMDB: HMDB0000524)

Source

Exogenous

Exogenous (HMDB: HMDB0000524)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0000524)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.71 m³·mol⁻¹	ChemAxon
Polarizability	53.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.755	30932474
DeepCCS	[M+Na]+	218.79	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.77 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6311 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	71.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3136.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	778.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	690.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1120.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	571.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1700.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	476.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	285.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(C)O	3037.7	Standard polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(C)O	3459.3	Standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(C)O	3739.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TMS,isomer #1	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3380.4	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3471.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3440.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3555.3	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3483.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3337.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3331.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3560.3	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TMS,isomer #5	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3362.3	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TMS,isomer #6	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3559.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3481.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3466.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3331.1	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3513.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,4TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3483.6	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TBDMS,isomer #1	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3605.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TBDMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3692.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3670.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,1TBDMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3796.7	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3930.0	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TBDMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3793.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3783.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TBDMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4038.2	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TBDMS,isomer #5	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3822.1	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,2TBDMS,isomer #6	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	4020.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4136.0	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TBDMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4119.9	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3991.5	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,3TBDMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4189.8	Semi standard non polar	33892256
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol,4TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4334.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 10V, Positive-QTOF	splash10-0uxr-0000900000-ce7599af15d682b569c4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 20V, Positive-QTOF	splash10-0udi-1005900000-372cbf89a7b70f683e60	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 40V, Positive-QTOF	splash10-0f7a-2209200000-de49d287713beec95040	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 10V, Negative-QTOF	splash10-00kr-0001900000-f8627b8fe61026d323ea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 20V, Negative-QTOF	splash10-014r-0002900000-e0dbc20b7cbe891c1ef9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 40V, Negative-QTOF	splash10-0uy0-2017900000-ec2da6f1ebd80a8be486	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 10V, Positive-QTOF	splash10-0uxr-0000900000-3776cbb3f067b3114cea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 20V, Positive-QTOF	splash10-0uy3-9431700000-e8fb6d533c341214e749	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 40V, Positive-QTOF	splash10-0btc-9531000000-a56819513601843f6933	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 10V, Negative-QTOF	splash10-000i-0000900000-0c413525e4be8a74c95d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 20V, Negative-QTOF	splash10-000i-0000900000-ac053244f41b05618d02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 40V, Negative-QTOF	splash10-001i-0001900000-46fbc2ed078e9f536fdc	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112387

KNApSAcK ID

Not Available

Chemspider ID

4447299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5509

PubChem Compound

5284211

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Dayal B; Bagan E; Speck J; Salen G A facile synthesis of 5 beta-cholestane-3 alpha,7 alpha,12 alpha,25-tetrol. Steroids (1980), 35(4), 439-44.

Material Safety Data Sheet (MSDS)

Not Available

General References

Honda A, Salen G, Matsuzaki Y, Batta AK, Xu G, Leitersdorf E, Tint GS, Erickson SK, Tanaka N, Shefer S: Differences in hepatic levels of intermediates in bile acid biosynthesis between Cyp27(-/-) mice and CTX. J Lipid Res. 2001 Feb;42(2):291-300. [PubMed:11181760 ]
Kosaka D, Hiraoka T, Kohoda T, Kajiyama G, Yamauchi T, Kihira K, Kuramoto T, Hoshita T: Stable isotope dilution assay for 5 beta-cholestane-3 alpha,7 alpha,12 alpha,25-tetrol and 5 beta-cholestane-3 alpha,7 alpha,12 alpha,23,25-pentol in human serum using [26,27-D6] labeled internal standards; a highly accurate approach to the serological diagnosis of cerebrotendinous xanthomatosis. Clin Chim Acta. 1991 May 31;199(1):83-9. [PubMed:1934504 ]
Dayal B, Ertel NH, Padia J, Rapole KR, Salen G: 7 beta-hydroxy bile alcohols: facile synthesis and 2D 1H NMR studies of 5 beta-cholestane-3 alpha, 7 beta, 12 alpha, 25-tetrol. Steroids. 1997 May;62(5):409-14. [PubMed:9178427 ]
Dayal B, Greeley DN, Williams TH, Tint GS, Salen G: Stereospecific synthesis of 3 beta-hydroxylated bile alcohols. J Lipid Res. 1984 Jun;25(6):646-50. [PubMed:6747468 ]
Cronholm T: Excretion of 5 beta-cholestane-3 alpha, 7 alpha, 12 alpha, 26-tetrol and corticosterone metabolites in rat bile. Studies on the role of alcohol dehydrogenase in steroid metabolism. J Steroid Biochem. 1984 Jun;20(6A):1321-5. [PubMed:6379302 ]
Dayal B, Salen G, Padia J, Shefer S, Tint GS, Sasso G, Williams TH: Bile alcohol glucuronides: regioselective O-glucuronidation of 5 beta-cholestane-3 alpha,7 alpha,12 alpha,25-tetrol and 24-nor-5 beta-cholestane-3 alpha,7 alpha,12 alpha,25-tetrol. Carbohydr Res. 1993 Feb 24;240:133-42. [PubMed:8458007 ]
Nishimaki-Mogami T, Une M, Fujino T, Sato Y, Tamehiro N, Kawahara Y, Shudo K, Inoue K: Identification of intermediates in the bile acid synthetic pathway as ligands for the farnesoid X receptor. J Lipid Res. 2004 Aug;45(8):1538-45. Epub 2004 May 16. [PubMed:15145977 ]

Showing metabocard for 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol (HMDB0000524)

MOL for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

3D MOL for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

3D SDF for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

3D-SDF for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

PDB for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

3D PDB for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

SMILES for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

INCHI for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

Structure for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

3D Structure for HMDB0000524 (5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra