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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:19:33 UTC

Update Date

2022-03-07 02:57:06 UTC

HMDB ID

HMDB0041632

Secondary Accession Numbers

HMDB41632

Metabolite Identification

Common Name

5alpha-Cholestane

Description

5alpha-Cholestane, also known as α-cholestane, belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. 5alpha-Cholestane is possibly neutral.

Structure

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


  Mrv0541 02241222492D          

 32 35  0  0  0  0            999 V2000
   -5.3036   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5891   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8746   -2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8746   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1602   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4457   -1.7089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4457   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0168   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0168   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -4.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -3.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -3.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.0829    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  6 18  1  1  0  0  0
 14 19  1  1  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  6  0  0  0
 10 29  1  1  0  0  0
  7 30  1  6  0  0  0
 15 31  1  6  0  0  0
 13 32  1  6  0  0  0
M  END

HMDB0041632
     RDKit          3D
5alpha-Cholestane
 75 78  0  0  0  0  0  0  0  0999 V2000
    6.5862    1.4526    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    0.2834    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    0.6408   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.0827    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.0669   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -1.3666   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.6999   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7731   -2.9312    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.8873    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7752    0.1273    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.7913    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.1459    0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7718    0.8200    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982    1.2942    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    1.8575    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    0.6896    0.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0732    1.1068    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    0.0603   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020   -1.2353   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.9851   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    0.2087   -0.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0051    1.2802   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.2651   -0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8495   -0.6305   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.0477   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1664   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7981    1.1220   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.2172    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725    1.6449    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    2.3605    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -0.6305    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.9785   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8781    1.5239   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -0.2378   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.9933   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.2635    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -0.8150   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -2.0003   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.3033   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.6426   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.2895   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.6145    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.5105    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -3.6161   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.6491    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.3514    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9352    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    1.8846    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5250    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.8614    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    1.6590   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.1762    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    0.5080    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.5617    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    2.3980    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.0906    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    1.1447    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    2.1177   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.3941   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8425   -0.1180   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.9983   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -1.5932    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -0.8324   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.9188   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    1.9254   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.7658   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    1.9313   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -1.0877    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.2214   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4836   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -2.0943   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.0839   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.7233   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7840   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.0312   -1.9337 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
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 13 51  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
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 20 63  1  0
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 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
M  END


  Mrv0541 02241222492D          

 32 35  0  0  0  0            999 V2000
   -5.3036   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5891   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8746   -2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8746   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1602   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4457   -1.7089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4457   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1266   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -4.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -3.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -3.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.0829    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  6 18  1  1  0  0  0
 14 19  1  1  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  6  0  0  0
 10 29  1  1  0  0  0
  7 30  1  6  0  0  0
 15 31  1  6  0  0  0
 13 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041632

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
XIIAYQZJNBULGD-XWLABEFZSA-N

> <FORMULA>
C27H48

> <MOLECULAR_WEIGHT>
372.67

> <EXACT_MASS>
372.375601536

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.24632188276611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
8.905187039000003

> <ALOGPS_LOGS>
-7.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
118.09699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-cholestane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041632
     RDKit          3D
5alpha-Cholestane
 75 78  0  0  0  0  0  0  0  0999 V2000
    6.5862    1.4526    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    0.2834    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    0.6408   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.0827    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.0669   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -1.3666   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.6999   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7731   -2.9312    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.8873    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7752    0.1273    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.7913    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.1459    0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7718    0.8200    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982    1.2942    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    1.8575    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    0.6896    0.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0732    1.1068    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    0.0603   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020   -1.2353   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.9851   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    0.2087   -0.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0051    1.2802   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.2651   -0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8495   -0.6305   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.0477   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1664   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7981    1.1220   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.2172    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725    1.6449    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    2.3605    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -0.6305    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.9785   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8781    1.5239   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -0.2378   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.9933   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.2635    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -0.8150   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -2.0003   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.3033   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.6426   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.2895   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.6145    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.5105    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -3.6161   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.6491    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.3514    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9352    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    1.8846    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5250    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.8614    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    1.6590   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.1762    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    0.5080    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.5617    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    2.3980    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.0906    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    1.1447    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    2.1177   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.3941   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8425   -0.1180   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.9983   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -1.5932    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -0.8324   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.9188   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    1.9254   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.7658   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    1.9313   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -1.0877    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.2214   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4836   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -2.0943   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.0839   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.7233   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7840   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.0312   -1.9337 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
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 13 51  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.900  -4.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.234  -5.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.234  -7.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.900  -7.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.566  -7.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.566  -5.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.233  -4.730   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.233  -7.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.899  -7.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.899  -5.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.899  -2.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.233  -3.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.232  -2.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.565  -3.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.565  -4.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.898  -4.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.898  -3.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.566  -3.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.565  -1.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.232  -0.880   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.898  -0.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.565  -0.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.564  -0.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.769  -0.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.103  -0.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.437  -0.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.103  -2.420   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -8.566  -8.580   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.899  -3.960   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.233  -6.270   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.565  -6.270   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.744  -2.021   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   28                                             
CONECT    6    1    7    5   18                                             
CONECT    7    6   10   12   30                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7   29                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   20   32                                             
CONECT   14   11   13   15   19                                             
CONECT   15   10   16   14   31                                             
CONECT   16   17   15                                                       
CONECT   17   16   13                                                       
CONECT   18    6                                                            
CONECT   19   14                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29   10                                                            
CONECT   30    7                                                            
CONECT   31   15                                                            
CONECT   32   13                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041632
HETATM    1  C1  UNL     1       6.586   1.453   1.449  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.460   0.283   0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.192   0.641  -0.780  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.988   0.083   0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.821  -1.067  -0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.448  -1.367  -1.303  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.368  -1.700  -0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.773  -2.931   0.429  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.460  -0.887   0.312  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.775   0.127   1.320  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.420   0.791   1.666  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.511   0.146   0.740  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.772   0.820   0.382  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.498   1.294   1.619  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.838   1.857   1.126  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.636   0.690   0.586  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.073   1.107   0.352  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.802   0.060  -0.431  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.002  -1.235  -0.403  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.743  -0.985  -1.195  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.962   0.209  -0.678  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.005   1.280  -1.718  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.591  -0.265  -0.337  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.849  -0.630  -1.570  1.00  0.00           C  
HETATM   25  C25 UNL     1      -0.427  -1.048  -1.364  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.360  -0.166  -0.465  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.798   1.122  -1.064  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.176   1.217   2.452  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.672   1.645   1.567  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.109   2.361   1.045  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.824  -0.630   0.971  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.488   0.978  -1.587  1.00  0.00           H  
HETATM   33  H6  UNL     1       7.878   1.524  -0.631  1.00  0.00           H  
HETATM   34  H7  UNL     1       7.763  -0.238  -1.090  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.484   0.993  -0.165  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.510  -0.263   1.103  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.521  -0.815  -1.679  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.324  -2.000  -0.401  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.612  -2.303  -1.965  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.153  -0.643  -2.141  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.608  -2.289  -1.153  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.272  -2.614   1.354  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.871  -3.510   0.726  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.409  -3.616  -0.159  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.804  -1.649   0.907  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.162  -0.351   2.264  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.454   0.935   1.077  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.492   1.885   1.629  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.139   0.525   2.716  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.783  -0.861   1.160  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.727   1.659  -0.309  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.937   2.176   1.996  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.647   0.508   2.367  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.601   2.562   0.298  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.368   2.398   1.923  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.638  -0.091   1.363  1.00  0.00           H  
HETATM   57  H30 UNL     1      -6.546   1.145   1.374  1.00  0.00           H  
HETATM   58  H31 UNL     1      -6.174   2.118  -0.059  1.00  0.00           H  
HETATM   59  H32 UNL     1      -6.788   0.394  -1.510  1.00  0.00           H  
HETATM   60  H33 UNL     1      -7.843  -0.118  -0.083  1.00  0.00           H  
HETATM   61  H34 UNL     1      -6.584  -1.998  -0.960  1.00  0.00           H  
HETATM   62  H35 UNL     1      -5.808  -1.593   0.615  1.00  0.00           H  
HETATM   63  H36 UNL     1      -5.061  -0.832  -2.258  1.00  0.00           H  
HETATM   64  H37 UNL     1      -4.157  -1.919  -1.181  1.00  0.00           H  
HETATM   65  H38 UNL     1      -3.129   1.925  -1.765  1.00  0.00           H  
HETATM   66  H39 UNL     1      -4.067   0.766  -2.722  1.00  0.00           H  
HETATM   67  H40 UNL     1      -4.896   1.931  -1.639  1.00  0.00           H  
HETATM   68  H41 UNL     1      -2.684  -1.088   0.398  1.00  0.00           H  
HETATM   69  H42 UNL     1      -1.922   0.221  -2.281  1.00  0.00           H  
HETATM   70  H43 UNL     1      -2.372  -1.484  -2.068  1.00  0.00           H  
HETATM   71  H44 UNL     1      -0.416  -2.094  -0.978  1.00  0.00           H  
HETATM   72  H45 UNL     1       0.067  -1.084  -2.358  1.00  0.00           H  
HETATM   73  H46 UNL     1      -0.067   1.723  -1.474  1.00  0.00           H  
HETATM   74  H47 UNL     1       1.208   1.784  -0.272  1.00  0.00           H  
HETATM   75  H48 UNL     1       1.476   1.031  -1.934  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   26   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   26   50
CONECT   13   14   23   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   21   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   23
CONECT   22   65   66   67
CONECT   23   24   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27
CONECT   27   73   74   75
END

HMDB0041632
     RDKit          3D
5alpha-Cholestane
 75 78  0  0  0  0  0  0  0  0999 V2000
    6.5862    1.4526    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    0.2834    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    0.6408   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.0827    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.0669   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -1.3666   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.6999   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7731   -2.9312    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.8873    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7752    0.1273    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.7913    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.1459    0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7718    0.8200    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4982    1.2942    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    1.8575    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    0.6896    0.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0732    1.1068    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    0.0603   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020   -1.2353   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.9851   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    0.2087   -0.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0051    1.2802   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.2651   -0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8495   -0.6305   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.0477   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1664   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7981    1.1220   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.2172    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725    1.6449    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    2.3605    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -0.6305    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.9785   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8781    1.5239   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -0.2378   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.9933   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.2635    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -0.8150   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -2.0003   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.3033   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.6426   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.2895   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.6145    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.5105    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -3.6161   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.6491    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.3514    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9352    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    1.8846    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5250    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.8614    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    1.6590   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.1762    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    0.5080    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.5617    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    2.3980    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.0906    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    1.1447    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    2.1177   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.3941   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8425   -0.1180   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.9983   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -1.5932    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -0.8324   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.9188   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    1.9254   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.7658   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    1.9313   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -1.0877    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.2214   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.4836   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -2.0943   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.0839   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.7233   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7840   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.0312   -1.9337 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
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 13 51  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5alpha)-Cholestane	ChEBI
alpha-Cholestane	ChEBI
(5a)-Cholestane	Generator
(5Α)-cholestane	Generator
a-Cholestane	Generator
Α-cholestane	Generator
5a-Cholestane	Generator
5Α-cholestane	Generator
28,29,30-Trinorlanostane	HMDB
5alpha-Cholestane (8ci)	HMDB
Cholestane	HMDB

Chemical Formula

C₂₇H₄₈

Average Molecular Weight

372.67

Monoisotopic Molecular Weight

372.375601536

IUPAC Name

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

Traditional Name

5α-cholestane

CAS Registry Number

481-21-0

SMILES

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

InChI Identifier

InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

XIIAYQZJNBULGD-XWLABEFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Polycyclic hydrocarbon
Saturated hydrocarbon
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestane (CHEBI:35515 )

Ontology

Not Available

Urine (HMDB: HMDB0041632)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041632)

Cellular substructure

Membrane (HMDB: HMDB0041632)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041632)

Source

Endogenous

Endogenous (HMDB: HMDB0041632)

Plant

Plant (HMDB: HMDB0041632)

Animal

Animal (HMDB: HMDB0041632)

Exogenous

Food

Food (HMDB: HMDB0041632)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041632)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041632)

Cellular process

Cell signaling (HMDB: HMDB0041632)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041632)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041632)

Nutrient

Nutrient (HMDB: HMDB0041632)

Molecular messenger

Signaling molecule (HMDB: HMDB0041632)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041632)

Emulsifier (HMDB: HMDB0041632)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	80 - 80.5 °C	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	6.6e-06 g/L	ALOGPS
logP	7.66	ALOGPS
logP	8.91	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.1 m³·mol⁻¹	ChemAxon
Polarizability	50.25 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]+	193.952	31661259
DarkChem	[M-H]-	189.542	31661259
DeepCCS	[M-2H]-	228.726	30932474
DeepCCS	[M+Na]+	202.814	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	199.0	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.7	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholestane	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2754.6	Standard polar	33892256
5alpha-Cholestane	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2881.4	Standard non polar	33892256
5alpha-Cholestane	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2859.4	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-Cholestane GC-MS (Non-derivatized)	splash10-014i-4972000000-2bd5a5a38cc1443384a7	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5alpha-Cholestane EI-B (Non-derivatized)	splash10-066s-9841000000-c2bdc892377d975f6701	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1129000000-9f60db140ea803c06760	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholestane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 10V, Positive-QTOF	splash10-00di-0019000000-3c1211dbfbb680398bb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 20V, Positive-QTOF	splash10-05fr-4249000000-e3eb9cfec3a262a71307	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 40V, Positive-QTOF	splash10-0a4i-6449000000-1979da9cd35aba4e8985	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 10V, Negative-QTOF	splash10-00di-0009000000-3c8eeb385ce92a8a56f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 20V, Negative-QTOF	splash10-00di-0009000000-d990989c4afa71a806b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 40V, Negative-QTOF	splash10-0a4i-1039000000-cfa6a8be172bec9f4fa4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 10V, Positive-QTOF	splash10-00di-0019000000-acb5de61e44781ae4af1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 20V, Positive-QTOF	splash10-0abc-9032000000-df48f719cde3ce6bc196	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 40V, Positive-QTOF	splash10-052b-9430000000-7c2a284bfcd7785caa0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 10V, Negative-QTOF	splash10-00di-0009000000-68e19b70062825425d5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 20V, Negative-QTOF	splash10-00di-0009000000-68e19b70062825425d5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholestane 40V, Negative-QTOF	splash10-014i-0009000000-0e19f00c906875e56014	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021855

KNApSAcK ID

Not Available

Chemspider ID

2006076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2723895

PDB ID

Not Available

ChEBI ID

35515

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5alpha-Cholestane (HMDB0041632)

MOL for HMDB0041632 (5alpha-Cholestane)

3D MOL for HMDB0041632 (5alpha-Cholestane)

3D SDF for HMDB0041632 (5alpha-Cholestane)

3D-SDF for HMDB0041632 (5alpha-Cholestane)

PDB for HMDB0041632 (5alpha-Cholestane)

3D PDB for HMDB0041632 (5alpha-Cholestane)

SMILES for HMDB0041632 (5alpha-Cholestane)

INCHI for HMDB0041632 (5alpha-Cholestane)

Structure for HMDB0041632 (5alpha-Cholestane)

3D Structure for HMDB0041632 (5alpha-Cholestane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra