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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:07 UTC

HMDB ID

HMDB0000908

Secondary Accession Numbers

HMDB00908

Metabolite Identification

Common Name

5alpha-Cholestanol

Description

5alpha-Cholestanol, also known as cholestanol or dihydrocholesterol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5alpha-cholestanol is considered to be a sterol lipid molecule. 5alpha-Cholestanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 5alpha-Cholestanol is a potentially toxic compound.

Structure

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

  Mrv1652305271900002D          

 33 36  0  0  1  0            999 V2000
   22.4765   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4765   -9.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1910   -9.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9055   -9.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9055   -8.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1910   -8.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   -9.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3344   -9.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3344   -8.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6199   -8.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0489   -8.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0489   -7.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3344   -7.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   -7.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8336   -8.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3185   -7.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1504   -5.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5963   -7.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5365   -5.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9112  -10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
  4 33  1  6  0  0  0
M  END

HMDB0000908
     RDKit          3D
5alpha-Cholestanol
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652305271900002D          

 33 36  0  0  1  0            999 V2000
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 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
  4 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000908

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QYIXCDOBOSTCEI-QCYZZNICSA-N

> <FORMULA>
C27H48O

> <MOLECULAR_WEIGHT>
388.6694

> <EXACT_MASS>
388.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.26819437049295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.518468512000003

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
119.76649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000908
     RDKit          3D
5alpha-Cholestanol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -7.7702    0.4915    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    1.1896   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    0.4266   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    1.1625    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.8470    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.9256    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.7048    1.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3378   -0.1729    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.1633    0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0808   -0.8399   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.3297   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.8578   -0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6421   -0.7382   -0.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1214   -2.1306   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -2.2611   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.5459   -0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8198   -1.6968   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -1.2869    0.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6211   -0.7081    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -0.3259    1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.6227    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.0746   -0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9916    0.5656   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -0.0903    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9695    1.2059    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    0.9571    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.4679    0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5461    1.4278   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653    1.1909    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -0.1481   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173   -0.2061    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    2.2166   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    0.0588   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341   -0.4785   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.0028   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    1.7308    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    0.0786    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    1.5733   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.9446    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.5203    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.6714    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.0961    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.5485    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.3568    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.1213    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.9939    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -1.7808   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.3106   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -2.4264   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.8529   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -1.5060    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.1324   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.8297   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -2.4038   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.3591   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -2.0083   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.9694    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.0229   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -2.7378   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -2.1828    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133   -1.3305    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -0.8199    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    0.3037    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.5847    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    0.8322   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.5355   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    0.7180   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.0082   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.8051    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    1.6273    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.9567   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1829    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    1.9243    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.2256   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.4486   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4297   -1.2499 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      41.956 -16.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.956 -17.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.290 -18.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.624 -17.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.624 -16.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.290 -15.466   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.957 -18.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.291 -17.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.291 -16.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.957 -15.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.625 -15.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.625 -13.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.291 -13.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.957 -13.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.089 -15.942   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.995 -14.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.089 -13.451   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      40.622 -18.547   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.786 -12.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.565 -11.986   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      45.957 -17.007   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      44.624 -14.696   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      47.291 -14.696   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      48.786 -16.998   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      52.072 -11.666   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.547 -10.201   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.054  -9.881   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.530  -8.416   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      56.036  -8.096   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.499  -7.272   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      51.513 -13.116   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      49.535 -10.841   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      44.634 -18.891   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   33                                             
CONECT    5    4    6   10   22                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    9    5   14   21                                             
CONECT   11    9   12   15   24                                             
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   20   31                                             
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17   25   32                                                  
CONECT   21   10                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0000908
HETATM    1  C1  UNL     1      -7.770   0.491   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.544   1.190  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.115   0.427  -1.626  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.412   1.163   0.656  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.194   1.847   0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.030   1.926   1.058  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.409   0.705   1.585  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.338  -0.173   2.411  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.592  -0.163   0.755  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.081  -0.840  -0.443  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.810  -1.330  -1.170  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.292  -0.858  -0.299  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.642  -0.738  -0.884  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.121  -2.131  -1.209  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.584  -2.261  -1.411  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.346  -1.546  -0.349  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.820  -1.697  -0.398  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.365  -1.287   0.977  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.621  -0.708   0.844  1.00  0.00           O  
HETATM   20  C19 UNL     1       5.416  -0.326   1.667  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.898   0.623   0.584  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.914  -0.075  -0.304  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.992   0.566  -1.668  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.520  -0.090   0.198  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.969   1.206   0.637  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.600   0.957   1.283  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.294   0.468   0.213  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.546   1.428  -0.892  1.00  0.00           C  
HETATM   29  H1  UNL     1      -8.465   1.191   0.651  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.270  -0.148  -0.597  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.417  -0.206   0.960  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.789   2.217  -0.688  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.013   0.059  -2.133  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.534  -0.479  -1.293  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.427   1.003  -2.262  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.795   1.731   1.525  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.292   0.079   0.862  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.953   1.573  -0.917  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.528   2.945   0.006  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.448   2.520   1.952  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.284   2.671   0.667  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.665   1.096   2.391  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.699  -0.548   3.278  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.151   0.357   2.895  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.599  -1.121   1.895  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.170  -0.994   1.420  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.671  -1.781  -0.221  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.642  -0.311  -1.193  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.829  -2.426  -1.328  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.698  -0.853  -2.162  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.316  -1.506   0.609  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.615  -0.132  -1.795  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.729  -2.830  -0.447  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.618  -2.404  -2.183  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.834  -3.359  -1.302  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.923  -2.008  -2.440  1.00  0.00           H  
HETATM   57  H29 UNL     1       3.997  -1.969   0.638  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.252  -1.023  -1.165  1.00  0.00           H  
HETATM   59  H31 UNL     1       6.073  -2.738  -0.606  1.00  0.00           H  
HETATM   60  H32 UNL     1       6.444  -2.183   1.647  1.00  0.00           H  
HETATM   61  H33 UNL     1       8.213  -1.331   0.358  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.608  -0.820   2.208  1.00  0.00           H  
HETATM   63  H35 UNL     1       6.051   0.304   2.357  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.581   1.585   0.976  1.00  0.00           H  
HETATM   65  H37 UNL     1       5.806   0.832  -0.056  1.00  0.00           H  
HETATM   66  H38 UNL     1       3.458   1.536  -1.596  1.00  0.00           H  
HETATM   67  H39 UNL     1       5.074   0.718  -1.912  1.00  0.00           H  
HETATM   68  H40 UNL     1       3.534  -0.008  -2.470  1.00  0.00           H  
HETATM   69  H41 UNL     1       2.466  -0.805   1.062  1.00  0.00           H  
HETATM   70  H42 UNL     1       2.596   1.627   1.430  1.00  0.00           H  
HETATM   71  H43 UNL     1       1.899   1.957  -0.167  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.747   0.183   2.039  1.00  0.00           H  
HETATM   73  H45 UNL     1       0.236   1.924   1.680  1.00  0.00           H  
HETATM   74  H46 UNL     1       0.115   1.226  -1.758  1.00  0.00           H  
HETATM   75  H47 UNL     1      -0.228   2.449  -0.534  1.00  0.00           H  
HETATM   76  H48 UNL     1      -1.583   1.430  -1.250  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   24   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   22   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28
CONECT   28   74   75   76
END

HMDB0000908
     RDKit          3D
5alpha-Cholestanol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -7.7702    0.4915    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    1.1896   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    0.4266   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    1.1625    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.8470    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.9256    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.7048    1.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3378   -0.1729    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.1633    0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0808   -0.8399   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.3297   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.8578   -0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6421   -0.7382   -0.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1214   -2.1306   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -2.2611   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.5459   -0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8198   -1.6968   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -1.2869    0.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6211   -0.7081    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -0.3259    1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.6227    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.0746   -0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9916    0.5656   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -0.0903    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9695    1.2059    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    0.9571    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.4679    0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5461    1.4278   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653    1.1909    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -0.1481   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173   -0.2061    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    2.2166   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    0.0588   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341   -0.4785   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.0028   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    1.7308    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    0.0786    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    1.5733   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.9446    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.5203    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.6714    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.0961    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.5485    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.3568    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.1213    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.9939    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -1.7808   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.3106   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -2.4264   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.8529   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -1.5060    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.1324   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.8297   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -2.4038   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.3591   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -2.0083   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.9694    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.0229   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -2.7378   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -2.1828    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133   -1.3305    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -0.8199    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    0.3037    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.5847    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    0.8322   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.5355   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    0.7180   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.0082   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.8051    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    1.6273    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.9567   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1829    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    1.9243    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.2256   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.4486   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4297   -1.2499 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha)-Cholestan-3-ol	ChEBI
Cholestanol	ChEBI
Dihydrocholesterol	ChEBI
Zymostanol	ChEBI
(3b,5a)-Cholestan-3-ol	Generator
(3Β,5α)-cholestan-3-ol	Generator
5a-Cholestanol	Generator
5Α-cholestanol	Generator
5 alpha Cholestan 3 beta ol	HMDB
5 beta Cholestan 3 beta ol	HMDB
5 beta-Cholestan-3 beta-ol	HMDB
beta Cholestanol	HMDB
beta-Ol, 5 beta-cholestan-3	HMDB
5 alpha Cholestan 3 alpha ol	HMDB
5 alpha-Cholestan-3 beta-ol	HMDB
Cholestan 3 ol	HMDB
Cholestanol, (3alpha, 5beta)-isomer	HMDB
Coprosterol	HMDB
beta-Cholestanol	HMDB
5 beta-Cholestan-3 alpha-ol	HMDB
Coprostanol	HMDB
5 alpha-Cholestan-3 alpha-ol	HMDB
Cholestan-3-ol	HMDB
beta-Cholestan-3 beta-ol, 5	HMDB
3b-Hydroxy-5a-cholestane	HMDB
3b-Hydroxycholestane	HMDB
5a-Cholestan-3b-ol	HMDB
5a-Dihydrocholesterol	HMDB
Cholestan-3b-ol	HMDB
Dihydrocholesterin	HMDB
Epicholestanol	HMDB
5alpha-Cholestanol	ChEBI

Chemical Formula

C₂₇H₄₈O

Average Molecular Weight

388.6694

Monoisotopic Molecular Weight

388.370516158

IUPAC Name

(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

Traditional Name

(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

CAS Registry Number

80-97-7

SMILES

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

InChI Identifier

InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

QYIXCDOBOSTCEI-QCYZZNICSA-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-skeleton
Cholesterol
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:86570 )
cholestanoid (CHEBI:86570 )
Cholesterol and derivatives (LMST01010077 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140.0 - 142.0 °C	Not Available
Boiling Point	455.53 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.065 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.5e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	7.52	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.77 m³·mol⁻¹	ChemAxon
Polarizability	51.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.524	31661259
DarkChem	[M-H]-	194.548	31661259
AllCCS	[M+H]+	204.866	32859911
AllCCS	[M-H]-	201.753	32859911
DeepCCS	[M-2H]-	238.962	30932474
DeepCCS	[M+Na]+	212.939	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	206.7	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholestanol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2298.6	Standard polar	33892256
5alpha-Cholestanol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3127.2	Standard non polar	33892256
5alpha-Cholestanol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3232.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholestanol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3096.0	Semi standard non polar	33892256
5alpha-Cholestanol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3327.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 5alpha-Cholestanol GC-MS (1 TMS)	splash10-0a7l-8910000000-cb54fe639b59ac574d48	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5alpha-Cholestanol EI-B (Non-derivatized)	splash10-0159-2971000000-c73c47a340a1d4a167e1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5alpha-Cholestanol EI-B (Non-derivatized)	splash10-001c-9685000000-f1bd7d21900c66c26e86	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5alpha-Cholestanol GC-MS (Non-derivatized)	splash10-0a7l-8910000000-cb54fe639b59ac574d48	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5alpha-Cholestanol GC-EI-TOF (Non-derivatized)	splash10-0a4m-3920000000-deaba49a3e34c5a9a998	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-0109000000-761dcf3fe040f44fa80e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestanol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3104900000-654dcbe9dd07b5a589f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5alpha-Cholestanol Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-1019000000-713d1937c93d1a00cc54	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5alpha-Cholestanol Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000j-9002000000-f96eb85165088475ddbc	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5alpha-Cholestanol Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-05o1-9200000000-8819828d6963c4e8290d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5alpha-Cholestanol EI-B (SHIMADZU LKB-9000B) , Positive-QTOF	splash10-0159-2971000000-c73c47a340a1d4a167e1	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5alpha-Cholestanol EI-B (JEOL JMS-01-SG-2) , Positive-QTOF	splash10-001c-9685000000-f1bd7d21900c66c26e86	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 10V, Positive-QTOF	splash10-0079-0009000000-57023400d5e478a8c746	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 20V, Positive-QTOF	splash10-00dr-3039000000-9ce6c0a362b9f376d3f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 40V, Positive-QTOF	splash10-0ab9-4159000000-32959ebb75235db63ac3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 10V, Negative-QTOF	splash10-000i-0009000000-134a888410f8beddca3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 20V, Negative-QTOF	splash10-000i-0009000000-c42f43f5e21141f5a909	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 40V, Negative-QTOF	splash10-0ab9-1009000000-8096d56c7bfdd221f9c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 10V, Positive-QTOF	splash10-000i-0009000000-44afea742dee80d0734e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 20V, Positive-QTOF	splash10-0a4i-9032000000-166905331dad000292e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 40V, Positive-QTOF	splash10-0a4j-9820000000-f066461902c4fe39e2d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 10V, Negative-QTOF	splash10-000i-0009000000-34ef429285e58bb4b314	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 20V, Negative-QTOF	splash10-000i-0009000000-780ac33d63315f658159	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestanol 40V, Negative-QTOF	splash10-000i-0009000000-2b8e0e9916832dc47876	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces

Tissue Locations

Brain
Eye Lens
Fibroblasts
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	9.26 +/- 5.40 uM	Adult (>18 years old)	Both	Normal	10901139	details
Blood	Detected and Quantified	2.573-12.864 uM	Not Specified	Not Specified	Normal	16445943	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	9.0 +/- 2.5 uM	Adult (>18 years old)	Both	Cerebrotendinous xanthomatosis (CTX)	10901139	details
Blood	Detected and Quantified	30.6 +/- 1.4 uM	Adult (>18 years old)	Female	Cirrhosis	10901139	details
Blood	Detected and Quantified	60.720-122.726 uM	Adult (>18 years old)	Male	27-hydroxylase deficiency	16445943	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Cerebrotendinous xanthomatosis
Halperin G, Elisaf M, Leitersdorf E, Harats D: A new method for determination of serum cholestanol by high-performance liquid chromatography with ultraviolet detection. J Chromatogr B Biomed Sci Appl. 2000 Jun 9;742(2):345-52. [PubMed:10901139 ] Siman-Tov T, Meiner V, Gadoth N: Could steroids mask the diagnosis of cerebrotendinous xanthomatosis? J Neurol Sci. 2006 Apr 15;243(1-2):83-6. Epub 2006 Jan 30. [PubMed:16445943 ]
Cirrhosis
Halperin G, Elisaf M, Leitersdorf E, Harats D: A new method for determination of serum cholestanol by high-performance liquid chromatography with ultraviolet detection. J Chromatogr B Biomed Sci Appl. 2000 Jun 9;742(2):345-52. [PubMed:10901139 ]
Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

213700 (Cerebrotendinous xanthomatosis)
114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012122

KNApSAcK ID

C00053136

Chemspider ID

6413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5864

PubChem Compound

6665

PDB ID

Not Available

ChEBI ID

86570

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000281

Good Scents ID

rw1133261

References

Synthesis Reference

Bruce, W. F.; Ralls, J. O. Dihydrocholesterol (b-cholestanol). Organic Syntheses (1937), 17 45-7.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Gylling H, Vuoristo M, Farkkila M, Miettinen TA: The metabolism of cholestanol in primary biliary cirrhosis. J Hepatol. 1996 Apr;24(4):444-51. [PubMed:8738731 ]
Nikkila K, Hockerstedt K, Miettinen TA: Liver transplantation modifies serum cholestanol, cholesterol precursor and plant sterol levels. Clin Chim Acta. 1992 Jun 30;208(3):205-18. [PubMed:1499139 ]
Nakajima M, Yamato S, Wakabayashi H, Shimada K: High-performance liquid chromatographic determination of cholesterol and cholestanol in human serum by precolumn derivatization with 2-[2-(isocyanate)ethyl]-3-methyl-1,4-naphthoquinone combined with platinum catalyst reduction and electrochemical detection. Biol Pharm Bull. 1995 Dec;18(12):1762-4. [PubMed:8787802 ]
Salen G, Shefer S, Tint GS: Transformation of 4-cholesten-3-one and 7 alpha-hydroxy-4-cholesten-3-one into cholestanol and bile acids in cerebrotendinous xanthomatosis. Gastroenterology. 1984 Aug;87(2):276-83. [PubMed:6735073 ]
Koopman BJ, van der Molen JC, Wolthers BG, de Jager AE, Waterreus RJ, Gips CH: Capillary gas chromatographic determination of cholestanol/cholesterol ratio in biological fluids. Its potential usefulness for the follow-up of some liver diseases and its lack of specificity in diagnosing CTX (cerebrotendinous xanthomatosis). Clin Chim Acta. 1984 Mar 13;137(3):305-15. [PubMed:6421514 ]
Ballantyne CM, Vega GL, East C, Richards G, Grundy SM: Low-density lipoprotein metabolism in cerebrotendinous xanthomatosis. Metabolism. 1987 Mar;36(3):270-6. [PubMed:3821507 ]
Skrede S, Bjorkhem I, Buchmann MS, Hopen G, Fausa O: A novel pathway for biosynthesis of cholestanol with 7 alpha-hydroxylated C27-steroids as intermediates, and its importance for the accumulation of cholestanol in cerebrotendinous xanthomatosis. J Clin Invest. 1985 Feb;75(2):448-55. [PubMed:3919058 ]
Halperin G, Elisaf M, Leitersdorf E, Harats D: A new method for determination of serum cholestanol by high-performance liquid chromatography with ultraviolet detection. J Chromatogr B Biomed Sci Appl. 2000 Jun 9;742(2):345-52. [PubMed:10901139 ]
Canelas HM, Quintao EC, Scaff M, Vasconcelos KS, Brotto MW: Cerebrotendinous xanthomatosis: clinical and laboratory study of 2 cases. Acta Neurol Scand. 1983 May;67(5):305-11. [PubMed:6410671 ]
Verrips A, van Engelen BG, Wevers RA, van Geel BM, Cruysberg JR, van den Heuvel LP, Keyser A, Gabreels FJ: Presence of diarrhea and absence of tendon xanthomas in patients with cerebrotendinous xanthomatosis. Arch Neurol. 2000 Apr;57(4):520-4. [PubMed:10768627 ]
Heller R, Grau AJ, Schabitz WR, Schwaninger M: [Cerebrotendinous xanthomatosis, a treatable metabolic disorder]. Nervenarzt. 2002 Dec;73(12):1160-6. [PubMed:12486565 ]
Serizawa S, Seyama Y, Otsuka H, Kasama T, Yamakawa T: Simplified determination of cholestanol in serum by gas-liquid chromatography: biochemical diagnosis of cerebrotendinous xanthomatosis. J Biochem. 1981 Jul;90(1):17-21. [PubMed:7287675 ]
Salen G, Berginer V, Shore V, Horak I, Horak E, Tint GS, Shefer S: Increased concentrations of cholestanol and apolipoprotein B in the cerebrospinal fluid of patients with cerebrotendinous xanthomatosis. Effect of chenodeoxycholic acid. N Engl J Med. 1987 May 14;316(20):1233-8. [PubMed:3106810 ]
Siman-Tov T, Meiner V, Gadoth N: Could steroids mask the diagnosis of cerebrotendinous xanthomatosis? J Neurol Sci. 2006 Apr 15;243(1-2):83-6. Epub 2006 Jan 30. [PubMed:16445943 ]
Baumgartner RW, Hauser V, Grob P, Waespe W: [Cerebrotendinous xanthomatosis]. Schweiz Med Wochenschr. 1991 Jun 8;121(23):858-64. [PubMed:1857943 ]
Miettinen TA, Kesaniemi YA, Jarvinen H, Hastbacka J: Cholesterol precursor sterols, plant sterols, and cholestanol in human bile and gallstones. Gastroenterology. 1986 Apr;90(4):858-64. [PubMed:3081398 ]

Showing metabocard for 5alpha-Cholestanol (HMDB0000908)

MOL for HMDB0000908 (5alpha-Cholestanol)

3D MOL for HMDB0000908 (5alpha-Cholestanol)

3D SDF for HMDB0000908 (5alpha-Cholestanol)

3D-SDF for HMDB0000908 (5alpha-Cholestanol)

PDB for HMDB0000908 (5alpha-Cholestanol)

3D PDB for HMDB0000908 (5alpha-Cholestanol)

SMILES for HMDB0000908 (5alpha-Cholestanol)

INCHI for HMDB0000908 (5alpha-Cholestanol)

Structure for HMDB0000908 (5alpha-Cholestanol)

3D Structure for HMDB0000908 (5alpha-Cholestanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra