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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

HMDB0000558

Secondary Accession Numbers

HMDB00558

Metabolite Identification

Common Name

5a-Cholestane-3a,7a,12a,23,25-pentol

Description

5a-Cholestane-3a,7a,12a,23,25-pentol belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review very few articles have been published on 5a-Cholestane-3a,7a,12a,23,25-pentol.

Structure

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

5a-cholestane-3a,7a,12a,23,25-pentol.mol
  Mrv1652305231918112D          

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M  END

HMDB0000558
     RDKit          3D
5a-Cholestane-3a,7a,12a,23,25-pentol
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M  END

5a-cholestane-3a,7a,12a,23,25-pentol.mol
  Mrv1652305231918112D          

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   -0.5864   -0.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -2.0104    0.0000 H   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
  1  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  1  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
  1 28  1  6  0  0  0
  7 29  1  6  0  0  0
 23 30  1  6  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
  5 33  1  6  0  0  0
 25 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000558

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17+,18?,19+,20-,21-,22+,23-,24-,26-,27+/m0/s1

> <INCHI_KEY>
OXSBBBPDYVCAKC-KHMINMIBSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69315423673875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.048265429999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063029834372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929131741707618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943482452902014

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2S)-4,6-dihydroxy-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

$$$$

HMDB0000558
     RDKit          3D
5a-Cholestane-3a,7a,12a,23,25-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.0228   -1.0863    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.1195    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8027    0.7821   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    1.2770    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1928    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289    0.3479    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474   -0.3625   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -1.2643    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    0.6361   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842   -1.0844   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.0343   -0.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5047   -1.0209   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.6873   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.5494   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0655   -0.8539   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7356    0.5033   -0.2855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9106    1.4310    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    1.4262    0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444    2.2650   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.0239    0.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0981   -0.7245    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    0.3617    0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1347   -0.2042    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    1.7256    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    1.7428    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.4925    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2084    0.7657   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -0.6407   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.4876   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2601   -1.8257   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.5966   -1.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0309   -0.9239   -2.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.8369    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.6078    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -0.8265    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.9382    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.1831   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7387   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    2.0211   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    1.7835    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -0.4422    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    0.9662    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -0.6300    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -1.4630    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -2.1416    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    0.7270   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    0.2463   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.6170   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -1.4479   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    1.0432   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.6089   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.7801   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -2.5468   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -2.0336   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    0.2436   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -1.4861    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.9415   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.4813    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    1.3437    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.8142    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    2.8345   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.8308    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.3684    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -0.3572    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    0.5866    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -0.6606    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.0083    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    2.1077   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    2.4571    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.5518   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    2.1645    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3227    0.1261    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649    1.7270   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4363   -1.6028    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -0.8971   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.0639   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -2.5701   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -2.1927    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.6047   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -1.5793   -3.4375 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  1
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5a-cholestane-3a,7a,12a,23,25-pentol.mol          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -6.429  -4.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.429  -2.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.096  -2.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.096  -5.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.762  -4.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.428  -5.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.095  -4.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.095  -2.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.239  -2.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.704  -2.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.609  -1.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.704  -0.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.180   1.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.700   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.252   2.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.773   3.187   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.325   4.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.763   4.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.888   5.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.149   2.412   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.239  -0.673   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.239   0.867   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.095   0.097   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.428  -0.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.428  -2.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.762  -2.983   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.762  -1.443   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.763  -5.293   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.239  -5.293   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.095   1.637   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.283   4.143   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.877   6.063   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -3.762  -6.063   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.428  -3.753   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.095  -1.443   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.239  -3.753   0.000  0.00  0.00           H+0
CONECT    1    2    4   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2   26                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   26   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   25   35                                             
CONECT    9    8   10   21   36                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   32                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13                                                            
CONECT   21   12    9   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24    8   26   34                                             
CONECT   26   25    3    5   27                                             
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    7                                                            
CONECT   30   23                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
CONECT   33    5                                                            
CONECT   34   25                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0000558
HETATM    1  C1  UNL     1       3.023  -1.086   1.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.664   0.120   0.386  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.803   0.782  -0.335  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.915   1.277   0.520  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.435   2.193   1.476  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.929   0.348   1.031  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.747  -0.362  -0.018  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.725  -1.264   0.758  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.642   0.636  -0.754  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.984  -1.084  -0.884  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.463   0.034  -0.507  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.505  -1.021  -1.550  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.113  -1.687  -1.521  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.721  -0.549  -1.067  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.065  -0.854  -0.530  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.736   0.503  -0.286  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.911   1.431   0.531  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.449   1.426   0.285  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.044   2.265  -0.753  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.125   0.024   0.088  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.098  -0.724   1.349  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.126   0.362   0.260  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.135  -0.204   1.649  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.780   1.726   0.195  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.231   1.743   0.451  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.981   0.493   0.322  1.00  0.00           C  
HETATM   27  O4  UNL     1      -8.208   0.766  -0.337  1.00  0.00           O  
HETATM   28  C24 UNL     1      -6.346  -0.641  -0.383  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.907  -0.488  -0.723  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.260  -1.826  -0.873  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.905  -1.597  -1.551  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.031  -0.924  -2.742  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.197  -1.837   1.258  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.889  -1.608   0.650  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.287  -0.827   2.190  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.352   0.938   1.156  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.148   0.183  -1.210  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.342   1.739  -0.784  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.549   2.021  -0.148  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.351   1.784   2.364  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.561  -0.442   1.722  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.652   0.966   1.675  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.066  -0.630   1.613  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.573  -1.463   0.091  1.00  0.00           H  
HETATM   45  H13 UNL     1       7.190  -2.142   1.120  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.214   0.727  -1.785  1.00  0.00           H  
HETATM   47  H15 UNL     1       8.666   0.246  -0.886  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.603   1.617  -0.251  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.567  -1.448  -1.595  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.513   1.043  -1.090  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.613  -0.609  -2.571  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.294  -1.780  -1.421  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.088  -2.547  -0.854  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.165  -2.034  -2.534  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.758   0.244  -1.841  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.039  -1.486   0.363  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.848   0.942  -1.321  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.256   2.481   0.272  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.185   1.344   1.615  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.055   1.814   1.212  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.723   2.834  -0.500  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.132  -1.831   1.254  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.614  -0.368   2.117  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.100  -0.357   1.758  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.961   0.587   2.398  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.131  -0.661   1.904  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.404  -1.008   1.795  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.562   2.108  -0.847  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.248   2.457   0.860  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.675   2.552  -0.206  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.389   2.165   1.491  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.323   0.126   1.338  1.00  0.00           H  
HETATM   73  H41 UNL     1      -8.265   1.727  -0.588  1.00  0.00           H  
HETATM   74  H42 UNL     1      -6.436  -1.603   0.207  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.876  -0.897  -1.350  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.843   0.064  -1.706  1.00  0.00           H  
HETATM   77  H45 UNL     1      -4.866  -2.570  -1.381  1.00  0.00           H  
HETATM   78  H46 UNL     1      -4.007  -2.193   0.158  1.00  0.00           H  
HETATM   79  H47 UNL     1      -2.463  -2.605  -1.683  1.00  0.00           H  
HETATM   80  H48 UNL     1      -3.311  -1.579  -3.437  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   11   36
CONECT    3    4   37   38
CONECT    4    5    6   39
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8    9   10
CONECT    8   43   44   45
CONECT    9   46   47   48
CONECT   10   49
CONECT   11   12   20   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   20   55
CONECT   15   16   31   56
CONECT   16   17   22   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21
CONECT   21   62   63   64
CONECT   22   23   24   29
CONECT   23   65   66   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   28   72
CONECT   27   73
CONECT   28   29   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79
CONECT   32   80
END

HMDB0000558
     RDKit          3D
5a-Cholestane-3a,7a,12a,23,25-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.0228   -1.0863    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.1195    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8027    0.7821   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    1.2770    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1928    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289    0.3479    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474   -0.3625   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -1.2643    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    0.6361   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842   -1.0844   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.0343   -0.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5047   -1.0209   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.6873   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.5494   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0655   -0.8539   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7356    0.5033   -0.2855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9106    1.4310    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    1.4262    0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444    2.2650   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.0239    0.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0981   -0.7245    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    0.3617    0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1347   -0.2042    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    1.7256    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    1.7428    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.4925    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2084    0.7657   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -0.6407   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.4876   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2601   -1.8257   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.5966   -1.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0309   -0.9239   -2.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.8369    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.6078    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -0.8265    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.9382    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.1831   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7387   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    2.0211   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    1.7835    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -0.4422    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    0.9662    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -0.6300    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -1.4630    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -2.1416    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    0.7270   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    0.2463   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.6170   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -1.4479   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    1.0432   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.6089   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.7801   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -2.5468   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -2.0336   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    0.2436   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -1.4861    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.9415   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.4813    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    1.3437    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.8142    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    2.8345   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.8308    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.3684    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -0.3572    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    0.5866    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -0.6606    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.0083    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    2.1077   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    2.4571    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.5518   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    2.1645    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3227    0.1261    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649    1.7270   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4363   -1.6028    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -0.8971   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.0639   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -2.5701   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -2.1927    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.6047   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -1.5793   -3.4375 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 16 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  1
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,5a,7a,12a,23S)-Cholestane-3,7,12,23,25-pentol	HMDB

Chemical Formula

C₂₇H₄₈O₅

Average Molecular Weight

452.667

Monoisotopic Molecular Weight

452.350174646

IUPAC Name

(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2S)-4,6-dihydroxy-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,7R,9R,10R,11S,14R,15R,16S)-14-[(2S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

CAS Registry Number

137252-15-4

SMILES

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

InChI Identifier

InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17+,18?,19+,20-,21-,22+,23-,24-,26-,27+/m0/s1

InChI Key

OXSBBBPDYVCAKC-KHMINMIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five 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

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
25-hydroxysteroid
23-hydroxysteroid
3-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

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

Excreta

Biofluid or Excreta

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

Organ

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000558)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000558)

Source

Endogenous

Endogenous (HMDB: HMDB0000558)

Animal

Animal (HMDB: HMDB0000558)

Exogenous

Food

Food (HMDB: HMDB0000558)

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)

Exogenous (HMDB: HMDB0000558)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000558)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000558)

Lipid metabolism pathway (HMDB: HMDB0000558)

Cellular process

Cell signaling (HMDB: HMDB0000558)

Biochemical process

Lipid transport (HMDB: HMDB0000558)

Role

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	0.052 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.93	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.34 m³·mol⁻¹	ChemAxon
Polarizability	53.69 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
AllCCS	[M+H]+	213.587	32859911
AllCCS	[M-H]-	209.113	32859911
DeepCCS	[M-2H]-	250.812	30932474
DeepCCS	[M+Na]+	225.189	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	214.2	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.	5.68 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4281 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	137.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2790.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	159.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	607.4 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	569.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	881.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.7 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	1461.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	268.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	231.5 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	90.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a-Cholestane-3a,7a,12a,23,25-pentol	[H][C@@]12CC[C@H]([C@@H](C)CC(O)CC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C	3303.7	Standard polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol	[H][C@@]12CC[C@H]([C@@H](C)CC(O)CC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C	3557.0	Standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol	[H][C@@]12CC[C@H]([C@@H](C)CC(O)CC(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C	3938.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a-Cholestane-3a,7a,12a,23,25-pentol,1TMS,isomer #1	C[C@@H](CC(CC(C)(C)O)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	3636.2	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TMS,isomer #2	C[C@@H](CC(O)CC(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	3704.0	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TMS,isomer #3	C[C@@H](CC(O)CC(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	3625.1	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TMS,isomer #4	C[C@@H](CC(O)CC(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	3577.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TMS,isomer #5	C[C@@H](CC(O)CC(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	3673.7	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #1	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3663.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #10	C[C@@H](CC(O)CC(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	3536.1	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #2	C[C@@H](CC(CC(C)(C)O)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	3557.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #3	C[C@@H](CC(CC(C)(C)O)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	3571.1	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #4	C[C@@H](CC(CC(C)(C)O)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	3500.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #5	C[C@@H](CC(O)CC(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	3654.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #6	C[C@@H](CC(O)CC(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	3689.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #7	C[C@@H](CC(O)CC(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	3595.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #8	C[C@@H](CC(O)CC(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	3561.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TMS,isomer #9	C[C@@H](CC(O)CC(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	3522.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #1	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3629.7	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #10	C[C@@H](CC(O)CC(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	3506.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #2	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3628.2	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #3	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3567.1	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #4	C[C@@H](CC(CC(C)(C)O)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	3479.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #5	C[C@@H](CC(CC(C)(C)O)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	3473.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #6	C[C@@H](CC(CC(C)(C)O)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	3470.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #7	C[C@@H](CC(O)CC(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	3601.8	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #8	C[C@@H](CC(O)CC(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	3583.7	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TMS,isomer #9	C[C@@H](CC(O)CC(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	3568.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,4TMS,isomer #1	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3581.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,4TMS,isomer #2	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3587.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,4TMS,isomer #3	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3559.1	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,4TMS,isomer #4	C[C@@H](CC(CC(C)(C)O)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	3454.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,4TMS,isomer #5	C[C@@H](CC(O)CC(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	3572.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,5TMS,isomer #1	C[C@@H](CC(CC(C)(C)O[Si](C)(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	3575.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TBDMS,isomer #1	C[C@@H](CC(CC(C)(C)O)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	3866.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TBDMS,isomer #2	C[C@@H](CC(O)CC(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	3925.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TBDMS,isomer #3	C[C@@H](CC(O)CC(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	3833.2	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TBDMS,isomer #4	C[C@@H](CC(O)CC(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	3786.7	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,1TBDMS,isomer #5	C[C@@H](CC(O)CC(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	3876.3	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #1	C[C@@H](CC(CC(C)(C)O[Si](C)(C)C(C)(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	4147.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #10	C[C@@H](CC(O)CC(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	3956.5	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #2	C[C@@H](CC(CC(C)(C)O)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	4022.0	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #3	C[C@@H](CC(CC(C)(C)O)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	4041.8	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #4	C[C@@H](CC(CC(C)(C)O)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	3962.1	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #5	C[C@@H](CC(O)CC(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	4110.8	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #6	C[C@@H](CC(O)CC(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	4152.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #7	C[C@@H](CC(O)CC(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	4031.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #8	C[C@@H](CC(O)CC(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	3982.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,2TBDMS,isomer #9	C[C@@H](CC(O)CC(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	3956.0	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #1	C[C@@H](CC(CC(C)(C)O[Si](C)(C)C(C)(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	4315.0	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #10	C[C@@H](CC(O)CC(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	4131.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #2	C[C@@H](CC(CC(C)(C)O[Si](C)(C)C(C)(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	4320.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #3	C[C@@H](CC(CC(C)(C)O[Si](C)(C)C(C)(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	4228.4	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #4	C[C@@H](CC(CC(C)(C)O)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	4181.7	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #5	C[C@@H](CC(CC(C)(C)O)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	4153.8	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #6	C[C@@H](CC(CC(C)(C)O)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	4143.8	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #7	C[C@@H](CC(O)CC(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	4270.9	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #8	C[C@@H](CC(O)CC(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	4221.6	Semi standard non polar	33892256
5a-Cholestane-3a,7a,12a,23,25-pentol,3TBDMS,isomer #9	C[C@@H](CC(O)CC(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	4209.2	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 - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3224900000-da5501905218cd4d1e2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (3 TMS) - 70eV, Positive	splash10-0ue9-1620339000-8ab1e57d5c6fb0da7063	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_7) - 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 - 5a-Cholestane-3a,7a,12a,23,25-pentol 10V, Positive-QTOF	splash10-014r-0000900000-ef4a2790d00f39151d5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 20V, Positive-QTOF	splash10-014i-2005900000-a3c8abf978fcc74e3e28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 40V, Positive-QTOF	splash10-07vi-4209700000-0530fc30e51b3d5bdd05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 10V, Negative-QTOF	splash10-0ue9-0002900000-33ffd4c8b139bf760226	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 20V, Negative-QTOF	splash10-0089-3004900000-c80999c8f40ac84967fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 40V, Negative-QTOF	splash10-00di-9002000000-142d4259a51c5ae1ddec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 10V, Negative-QTOF	splash10-0udi-0000900000-31db0067a7126bac2473	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 20V, Negative-QTOF	splash10-0ue9-1001900000-31f5e085056d8adc3851	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 40V, Negative-QTOF	splash10-0kus-1003900000-fc8b97cb48a021571612	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 10V, Positive-QTOF	splash10-03xr-0008900000-335857804172392c04d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 20V, Positive-QTOF	splash10-00kr-2296600000-952c59514b3c8db1109a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol 40V, Positive-QTOF	splash10-0pdi-9540000000-ea9bf36e9b7735cc0cee	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB022118

KNApSAcK ID

Not Available

Chemspider ID

13628108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5542

PubChem Compound

21252254

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

Kihira K, Fukuda K, Kuramoto T, Kuriyama M, Fujiyama J, Osame M, Hoshita T: Identification of (23S)-5 alpha-cholestane-3 alpha,7 alpha,12 alpha,23,25-pentol in urine of patients with cerebrotendinous xanthomatosis. Steroids. 1991 Sep;56(9):464-8. [PubMed:1805458 ]

Showing metabocard for 5a-Cholestane-3a,7a,12a,23,25-pentol (HMDB0000558)

MOL for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

3D MOL for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

3D SDF for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

3D-SDF for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

PDB for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

3D PDB for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

SMILES for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

INCHI for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

Structure for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

3D Structure for HMDB0000558 (5a-Cholestane-3a,7a,12a,23,25-pentol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra