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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 08:39:17 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003990

Secondary Accession Numbers

HMDB03990

Metabolite Identification

Common Name

3b,5a,6b-Cholestanetriol

Description

3b,5a,6b-Cholestanetriol, also known as cholestane-3-b,5-a,6-b-triol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 3b,5a,6b-cholestanetriol is considered to be a sterol. Based on a literature review very few articles have been published on 3b,5a,6b-Cholestanetriol.

Structure

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

HMDB03990.mol
  Mrv0541 02231219512D          

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M  END

HMDB0003990
     RDKit          3D
3b,5a,6b-Cholestanetriol
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M  END

HMDB03990.mol
  Mrv0541 02231219512D          

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  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
  2 23  1  1  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 18 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003990

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
YMMFNKXZULYSOQ-RUXQDQFYSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.697384889840905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.211471134

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715005071511072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28748790470204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.61249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholestane-3β,5α,6β-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003990
     RDKit          3D
3b,5a,6b-Cholestanetriol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8300    1.0350   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602    0.9045    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    2.1432    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -0.4209    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -0.9083   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.3487   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.5081    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235    0.0926    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.1100   -0.4963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6844   -1.0976   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.6221   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.5607   -1.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8171   -0.8570   -0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6824   -1.5944   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -1.8208   -0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8618   -2.4331    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -0.4314   -0.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5934    0.0996   -2.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -0.5327   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.8220   -0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2896    1.0710    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    1.9425   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    1.8637    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.4681    0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9738    0.0623    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.5046   -0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5793    1.0384    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.1175    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.2265    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3464   -1.2768    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    0.0442   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    1.5356   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    1.6701   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    0.8853    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.2460    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    3.0141    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    2.3796    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.5533    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -1.1674    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -2.0235   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -1.0964   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.7545   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.7120   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.6614    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    0.5186    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.8917    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.7312    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.9051   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.5844   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.9976   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.6261   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -2.6302   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.3544   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.4394    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.0038   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.5582   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -2.4195   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -3.3696    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -0.4732   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -1.1374    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -1.1687   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5364    0.8740   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    1.5585    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    2.1289   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    2.8863   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    2.3716    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.5150   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.1450    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -0.7566    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.9843    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.1613   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    0.4846    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    2.0749    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.5978    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.7615   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.5722    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -0.9571    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -2.2294    0.8201 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  1
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03990.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.373  -2.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.373  -4.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.039  -4.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.706  -4.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.706  -2.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.039  -1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.372  -4.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.038  -4.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.038  -2.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.372  -1.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.295  -1.760   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.295  -0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.038   0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.372  -0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.760  -2.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.665  -0.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.760   0.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.236   1.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.456   1.312   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -1.038  -0.990   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -3.706  -0.990   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.372  -6.380   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.707  -4.840   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.706  -5.610   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -2.372  -3.300   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       1.147   2.810   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.295  -3.300   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       3.742   2.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.218   3.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.725   3.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.200   5.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.111   6.380   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.707   5.611   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   24                                             
CONECT    5    4    6   10   21                                             
CONECT    6    5    1                                                       
CONECT    7    4    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   26   28                                                  
CONECT   19   12                                                            
CONECT   20    9                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23    2                                                            
CONECT   24    4                                                            
CONECT   25   10                                                            
CONECT   26   18                                                            
CONECT   27   11                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0003990
HETATM    1  C1  UNL     1       7.830   1.035  -0.667  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.960   0.905   0.585  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.219   2.143   0.851  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.325  -0.421   0.688  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.441  -0.908  -0.371  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.136  -0.349  -0.704  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.994  -0.508   0.261  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.223   0.093   1.563  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.747  -0.110  -0.496  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.684  -1.098  -1.677  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.265  -1.622  -1.702  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.460  -0.561  -1.004  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.817  -0.857  -0.510  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.682  -1.594  -1.512  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.016  -1.821  -0.828  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.862  -2.433   0.389  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.649  -0.431  -0.714  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.593   0.100  -2.004  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.082  -0.533  -0.311  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.682   0.822  -0.215  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.290   1.071   1.033  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.754   1.943  -0.564  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.412   1.864   0.074  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.850   0.468   0.177  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.974   0.062   1.646  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.415   0.505  -0.167  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.579   1.038   0.975  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.126   1.117   0.635  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.454  -0.226   0.199  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.346  -1.277   1.252  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.186   0.044  -1.018  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.262   1.536  -1.495  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.719   1.670  -0.477  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.786   0.885   1.421  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.892   2.246   1.928  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.924   3.014   0.717  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.346   2.380   0.250  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.835  -0.553   1.697  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.210  -1.167   0.804  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.236  -2.024  -0.093  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.061  -1.096  -1.328  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.296   0.755  -0.949  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.801  -0.712  -1.750  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.879  -1.661   0.335  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.321   0.519   2.072  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.968   0.892   1.627  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.590  -0.731   2.261  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.912   0.905  -0.895  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.952  -0.584  -2.616  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.313  -1.998  -1.497  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.049  -1.626  -2.784  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.165  -2.630  -1.258  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.468   0.354  -1.632  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.883  -1.439   0.430  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.834  -1.004  -2.435  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.180  -2.558  -1.713  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.704  -2.420  -1.461  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.189  -3.370   0.368  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.128  -0.473  -2.592  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.205  -1.137   0.635  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.594  -1.169  -1.093  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.536   0.874  -0.952  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.666   1.558   1.644  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.705   2.129  -1.678  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.245   2.886  -0.176  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.432   2.372   1.084  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.715   2.515  -0.531  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.998  -0.145   1.946  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.310  -0.757   1.920  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.661   0.984   2.219  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.231   1.161  -1.042  1.00  0.00           H  
HETATM   72  H42 UNL     1      -1.693   0.485   1.906  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.929   2.075   1.162  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.381   1.598   1.457  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.059   1.762  -0.286  1.00  0.00           H  
HETATM   76  H46 UNL     1       1.340  -1.572   1.653  1.00  0.00           H  
HETATM   77  H47 UNL     1      -0.260  -0.957   2.104  1.00  0.00           H  
HETATM   78  H48 UNL     1      -0.081  -2.229   0.820  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   26   54
CONECT   14   15   55   56
CONECT   15   16   17   57
CONECT   16   58
CONECT   17   18   19   24
CONECT   18   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
END

HMDB0003990
     RDKit          3D
3b,5a,6b-Cholestanetriol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8300    1.0350   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602    0.9045    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    2.1432    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -0.4209    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -0.9083   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.3487   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.5081    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235    0.0926    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.1100   -0.4963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6844   -1.0976   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.6221   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.5607   -1.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8171   -0.8570   -0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6824   -1.5944   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -1.8208   -0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8618   -2.4331    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -0.4314   -0.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5934    0.0996   -2.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -0.5327   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.8220   -0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2896    1.0710    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    1.9425   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    1.8637    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.4681    0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9738    0.0623    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.5046   -0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5793    1.0384    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.1175    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.2265    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3464   -1.2768    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    0.0442   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    1.5356   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    1.6701   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    0.8853    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.2460    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    3.0141    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    2.3796    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.5533    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -1.1674    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -2.0235   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -1.0964   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.7545   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.7120   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.6614    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    0.5186    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.8917    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.7312    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.9051   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.5844   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.9976   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.6261   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -2.6302   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.3544   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.4394    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.0038   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.5582   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -2.4195   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -3.3696    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -0.4732   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -1.1374    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -1.1687   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5364    0.8740   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    1.5585    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    2.1289   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    2.8863   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    2.3716    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.5150   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.1450    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -0.7566    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.9843    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.1613   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    0.4846    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    2.0749    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.5978    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.7615   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.5722    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -0.9571    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -2.2294    0.8201 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29  9  1  0
 29 12  1  0
 26 13  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  1
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3beta,5alpha,6beta-Cholestanetriol	ChEBI
3beta,5alpha,6beta-Trihydroxycholestane	ChEBI
Cholestane-3-beta,5-alpha,6-beta-triol	ChEBI
Cholestane-3beta-5alpha,6beta-triol	ChEBI
3Β,5α,6β-cholestanetriol	Generator
3b,5a,6b-Trihydroxycholestane	Generator
3Β,5α,6β-trihydroxycholestane	Generator
Cholestane-3-b,5-a,6-b-triol	Generator
Cholestane-3-β,5-α,6-β-triol	Generator
Cholestane-3b-5a,6b-triol	Generator
Cholestane-3β-5α,6β-triol	Generator
5alpha-Cholestane-3beta,5,6beta-triol	MeSH
Cholestane-3 beta,5 alpha,6 beta-triol	MeSH
Cholestane-3,5,6-triol, (3beta, 5beta, 6beta)-isomer	MeSH
Cholestane-3,5,6-triol, (3beta)-isomer	MeSH
Cholestane-3,5,6-triol, (3beta, 5alpha, 6alpha)-isomer	MeSH
Cholestane-3,5,6-triol	MeSH
Cholestane-3,5,6-triol, (3beta, 6beta)-isomer	MeSH
Cholestane-3,5,6-triol, (3beta, 5alpha, 6beta)-isomer	MeSH
5-alpha,6-beta-Dihydroxycholestanol	HMDB
5alpha,6beta-Dihydroxycholestanol	HMDB
Cholesta-3beta,5alpha,6beta-triol	HMDB
Cholestane-3beta,5alpha,6beta-triol	HMDB
CT	HMDB
3b,5a,6b-Cholestanetriol	Generator
5a,6b-Dihydroxycholestanol	Generator, HMDB
5Α,6β-dihydroxycholestanol	Generator, HMDB

Chemical Formula

C₂₇H₄₈O₃

Average Molecular Weight

420.6682

Monoisotopic Molecular Weight

420.360345402

IUPAC Name

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

Traditional Name

cholestane-3β,5α,6β-triol

CAS Registry Number

1253-84-5

SMILES

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

InChI Identifier

InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

InChI Key

YMMFNKXZULYSOQ-RUXQDQFYSA-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
3-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
3-beta-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

3beta-hydroxy steroid (CHEBI:28082 )
5alpha-hydroxy steroid (CHEBI:28082 )
6beta-hydroxy steroid (CHEBI:28082 )
Cholesterol and derivatives (LMST01010052 )

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0003990)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0003990)
Cell membrane (HMDB: HMDB0003990)

Biofluid or Excreta

Feces (HMDB: HMDB0003990)
Urine (HMDB: HMDB0003990)

Tissue substructure

Excreta

Biofluid or Excreta

Feces (PMID: 26848182)

Cellular substructure

Membrane (HMDB: HMDB0003990)
Extracellular (HMDB: HMDB0003990)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003990)

Source

Endogenous

Endogenous (HMDB: HMDB0003990)

Animal

Animal (HMDB: HMDB0003990)

Exogenous

Food

Food (HMDB: HMDB0003990)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0003990)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0003990)

Cellular process

Cell signaling (HMDB: HMDB0003990)

Multicellular process

Inflammatory response (HMDB: HMDB0003990)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0003990)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0003990)

Molecular messenger

Hormone (HMDB: HMDB0003990)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003990)

Emulsifier (HMDB: HMDB0003990)

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	0.0018 g/L	ALOGPS
logP	5.11	ALOGPS
logP	5.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.61 m³·mol⁻¹	ChemAxon
Polarizability	52.7 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]+	204.176	31661259
DarkChem	[M-H]-	200.735	31661259
DeepCCS	[M-2H]-	243.841	30932474
DeepCCS	[M+Na]+	218.798	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3b,5a,6b-Cholestanetriol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C	2881.5	Standard polar	33892256
3b,5a,6b-Cholestanetriol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C	3387.0	Standard non polar	33892256
3b,5a,6b-Cholestanetriol	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C	3588.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3b,5a,6b-Cholestanetriol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3352.5	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3308.0	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,1TMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3347.1	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,2TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3269.8	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,2TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3286.0	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,2TMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3247.2	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,3TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3257.3	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3595.6	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3537.2	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,1TBDMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3608.8	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,2TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3715.0	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,2TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(O)C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3774.5	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,2TBDMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3718.8	Semi standard non polar	33892256
3b,5a,6b-Cholestanetriol,3TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3921.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,5a,6b-Cholestanetriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vi-1219200000-8d218b1547f718fefb61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,5a,6b-Cholestanetriol GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3111059000-2015192f14f9faab4bbe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,5a,6b-Cholestanetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,5a,6b-Cholestanetriol 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 - 3b,5a,6b-Cholestanetriol 10V, Positive-QTOF	splash10-0uk9-0003900000-853df66410948bb19a9e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 20V, Positive-QTOF	splash10-0fe0-4129600000-d4fc2d8df176fb497ed5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 40V, Positive-QTOF	splash10-0abi-8249000000-86d9b22e1f9506f0ed1c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 10V, Negative-QTOF	splash10-014i-0000900000-22df76beb29491934a98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 20V, Negative-QTOF	splash10-0gb9-0001900000-0f11b3056c8453dc7592	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 40V, Negative-QTOF	splash10-0zg1-2009300000-319c3b30d049804da1b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 10V, Positive-QTOF	splash10-00di-0000900000-43d1925358840679cd31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 20V, Positive-QTOF	splash10-05fr-9332200000-e5493620a11f0ba7b2f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 40V, Positive-QTOF	splash10-0abd-9651000000-48cc8cf6870e16017674	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 10V, Negative-QTOF	splash10-014i-0000900000-722417cd9cab9945ab4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 20V, Negative-QTOF	splash10-014i-0000900000-f6043fb123be98cf6374	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,5a,6b-Cholestanetriol 40V, Negative-QTOF	splash10-014i-0004900000-d603230f2d7d3e87bf40	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Inflammatory bowel disease	26848182	details

Associated Disorders and Diseases

Disease References

Inflammatory bowel disease
Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023279

KNApSAcK ID

Not Available

Chemspider ID

82619

KEGG Compound ID

C05425

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5326793

PDB ID

Not Available

ChEBI ID

28082

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Fieser, Louis F.; Rajagopalan, Srinivasa. Selective oxidation with N-bromosuccinimide. II. Cholestane-3b,5a,6b-triol. Journal of the American Chemical Society (1949), 71 3938-41.

Material Safety Data Sheet (MSDS)

Not Available

General References

Bjorkhem I, Breuer O, Angelin B, Wikstrom SA: Assay of unesterified cholesterol-5,6-epoxide in human serum by isotope dilution mass spectrometry. Levels in the healthy state and in hyperlipoproteinemia. J Lipid Res. 1988 Aug;29(8):1031-8. [PubMed:3183516 ]

Showing metabocard for 3b,5a,6b-Cholestanetriol (HMDB0003990)

MOL for HMDB0003990 (3b,5a,6b-Cholestanetriol)

3D MOL for HMDB0003990 (3b,5a,6b-Cholestanetriol)

3D SDF for HMDB0003990 (3b,5a,6b-Cholestanetriol)

3D-SDF for HMDB0003990 (3b,5a,6b-Cholestanetriol)

PDB for HMDB0003990 (3b,5a,6b-Cholestanetriol)

3D PDB for HMDB0003990 (3b,5a,6b-Cholestanetriol)

SMILES for HMDB0003990 (3b,5a,6b-Cholestanetriol)

INCHI for HMDB0003990 (3b,5a,6b-Cholestanetriol)

Structure for HMDB0003990 (3b,5a,6b-Cholestanetriol)

3D Structure for HMDB0003990 (3b,5a,6b-Cholestanetriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra