NP-MRD: Showing NP-Card for 5-alpha-cholestanol (NP0332355)

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Record Information

Version

1.0

Created at

2024-01-10 20:05:28 UTC

Updated at

2024-09-03 04:18:56 UTC

NP-MRD ID

NP0332355

DOI

https://doi.org/10.57994/1569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-alpha-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. It was first documented in 2017 (PMID: 29066094). Based on a literature review a significant number of articles have been published on 5alpha-Cholestanol (PMID: 33891937) (PMID: 31653257) (PMID: 30940596) (PMID: 29334954).

Structure

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


  Mrv1652305271900002D          

 33 36  0  0  1  0            999 V2000
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   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
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   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
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 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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 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 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>
NP0332355

> <DATABASE_NAME>
NP-MRD

> <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

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 Mass

388.6694 Da

Monoisotopic Mass

388.37052 Da

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

Not Available

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-10	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0000908

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1133261

References

General References

Hoflinger P, Hauser S, Yutuc E, Hengel H, Griffiths L, Radelfahr F, Howell OW, Wang Y, Connor SL, Duell PB, DeBarber AE, Martus P, Lutjohann D, Griffiths WJ, Schols L: Metabolic profiling in serum, cerebrospinal fluid, and brain of patients with cerebrotendinous xanthomatosis. J Lipid Res. 2021;62:100078. doi: 10.1016/j.jlr.2021.100078. Epub 2021 Apr 20. [PubMed:33891937 ]
Pecks U, Bornemann V, Klein A, Segger L, Maass N, Alkatout I, Eckmann-Scholz C, Elessawy M, Lutjohann D: Estimating fetal cholesterol synthesis rates by cord blood analysis in intrauterine growth restriction and normally grown fetuses. Lipids Health Dis. 2019 Oct 25;18(1):185. doi: 10.1186/s12944-019-1117-1. [PubMed:31653257 ]
Lutjohann D, Bjorkhem I, Friedrichs S, Kerksiek A, Lovgren-Sandblom A, Geilenkeuser WJ, Ahrends R, Andrade I, Ansorena D, Astiasaran I, Baila-Rueda L, Barriuso B, Becker S, Bretillon L, Browne RW, Caccia C, Ceglarek U, Cenarro A, Crick PJ, Fauler G, Garcia-Llatas G, Gray R, Griffiths WJ, Gylling H, Harding S, Helmschrodt C, Iuliano L, Janssen HG, Jones P, Kaipiainen L, Kannenberg F, Lagarda MJ, Leoni V, Lottenberg AM, MacKay DS, Matysik S, McDonald J, Menendez-Carreno M, Myrie SB, Sutti Nunes V, Ostlund RE, Polisecki E, Ramos F, Rideout TC, Schaefer EJ, Schmitz G, Wang Y, Zerbinati C, Diczfalusy U, Schott HF: First international descriptive and interventional survey for cholesterol and non-cholesterol sterol determination by gas- and liquid-chromatography-Urgent need for harmonisation of analytical methods. J Steroid Biochem Mol Biol. 2019 Jun;190:115-125. doi: 10.1016/j.jsbmb.2019.03.025. Epub 2019 Mar 30. [PubMed:30940596 ]
Baila-Rueda L, Lamiquiz-Moneo I, Jarauta E, Mateo-Gallego R, Perez-Calahorra S, Marco-Benedi V, Bea AM, Cenarro A, Civeira F: Association between non-cholesterol sterol concentrations and Achilles tendon thickness in patients with genetic familial hypercholesterolemia. J Transl Med. 2018 Jan 15;16(1):6. doi: 10.1186/s12967-018-1380-3. [PubMed:29334954 ]
Lamiquiz-Moneo I, Baila-Rueda L, Bea AM, Mateo-Gallego R, Perez-Calahorra S, Marco-Benedi V, Martin-Navarro A, Ros E, Cofan M, Rodriguez-Rey JC, Pocovi M, Cenarro A, Civeira F: ABCG5/G8 gene is associated with hypercholesterolemias without mutation in candidate genes and noncholesterol sterols. J Clin Lipidol. 2017 Nov-Dec;11(6):1432-1440.e4. doi: 10.1016/j.jacl.2017.09.005. Epub 2017 Oct 4. [PubMed:29066094 ]

Showing NP-Card for 5-alpha-cholestanol (NP0332355)

MOL for NP0332355 (5-alpha-cholestanol)

3D MOL for NP0332355 (5-alpha-cholestanol)

3D SDF for NP0332355 (5-alpha-cholestanol)

3D-SDF for NP0332355 (5-alpha-cholestanol)

PDB for NP0332355 (5-alpha-cholestanol)

3D PDB for NP0332355 (5-alpha-cholestanol)

SMILES for NP0332355 (5-alpha-cholestanol)

INCHI for NP0332355 (5-alpha-cholestanol)

Structure for NP0332355 (5-alpha-cholestanol)

3D Structure for NP0332355 (5-alpha-cholestanol)