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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:03:46 UTC

Update Date

2022-09-22 18:34:44 UTC

HMDB ID

HMDB0341266

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3alpha,7alpha,12alpha-Trihydroxycholestanoic acid

Description

3alpha,7alpha,12alpha-Trihydroxycholestanoic acid, also known as 3a,7a,12a-trihydroxycholestanoate, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a significant number of articles have been published on 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652309092222422D          

 42 45  0  0  1  0            999 V2000
    6.9734   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8074   -2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5549   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2578   -3.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8988   -3.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8520   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
 10  7  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 10 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  1  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END

  Mrv1652309092222422D          

 42 45  0  0  1  0            999 V2000
    6.9734   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8074   -2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5549   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2578   -3.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8988   -3.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8520   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
 10  7  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 10 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  1  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341266

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17?,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
CNWPIIOQKZNXBB-JIURYIEESA-N

> <FORMULA>
C27H46O5

> <MOLECULAR_WEIGHT>
450.66

> <EXACT_MASS>
450.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4530358854199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-methyl-6-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid

> <JCHEM_LOGP>
3.9146180650000013

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618758291832509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944064032502225

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
124.56579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-methyl-6-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      13.017  -2.625   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      10.350  -2.625   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.974  -5.003   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.769  -3.218   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       4.215  -5.827   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       1.678  -6.651   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       0.250  -2.258   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.732  -0.473   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       2.232  -4.042   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.324  -0.609   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0       6.830  -0.929   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   40                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12   38                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   16   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   10   14   39                                             
CONECT   39   38                                                            
CONECT   40    2   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a,7a,12a-Trihydroxycholestanoate	Generator
3a,7a,12a-Trihydroxycholestanoic acid	Generator
3alpha,7alpha,12alpha-Trihydroxycholestanoate	Generator
3Α,7α,12α-trihydroxycholestanoate	Generator
3Α,7α,12α-trihydroxycholestanoic acid	Generator

Chemical Formula

C₂₇H₄₆O₅

Average Molecular Weight

450.66

Monoisotopic Molecular Weight

450.334524581

IUPAC Name

(6R)-2-methyl-6-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid

Traditional Name

(6R)-2-methyl-6-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17?,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChI Key

CNWPIIOQKZNXBB-JIURYIEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.91	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.57 m³·mol⁻¹	ChemAxon
Polarizability	53.45 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67156848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53731037

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

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid (HMDB0341266)

MOL for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

3D MOL for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

3D SDF for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

3D-SDF for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

PDB for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

3D PDB for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

SMILES for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

INCHI for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

Structure for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

3D Structure for HMDB0341266 (3alpha,7alpha,12alpha-Trihydroxycholestanoic acid)

Predicted Kovats Retention Indices