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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:13:50 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039700

Secondary Accession Numbers

HMDB39700

Metabolite Identification

Common Name

(5alpha,14alpha)-14-Methylcholestan-3-one

Description

(5alpha,14alpha)-14-Methylcholestan-3-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on (5alpha,14alpha)-14-Methylcholestan-3-one.

Structure

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


  Mrv0541 05061311202D          

 29 32  0  0  0  0            999 V2000
   -2.9340   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0039700
     RDKit          3D
(5alpha,14alpha)-14-Methylcholestan-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.5690    2.4465   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    1.0028   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 77  1  0
M  END


  Mrv0541 05061311202D          

 29 32  0  0  0  0            999 V2000
   -2.9340   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039700

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-21,23-25H,7-18H2,1-6H3

> <INCHI_KEY>
ZMYBKDLUDWAJSA-UHFFFAOYSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64691265218758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
8.026016433666666

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808752117651

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
123.21349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039700
     RDKit          3D
(5alpha,14alpha)-14-Methylcholestan-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.5690    2.4465   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    1.0028   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    1.0103   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.1651   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.2304    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.6001   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.5486    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.1147    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.2918   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.6685   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -1.2353   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5403   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -3.0727   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.0051   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4933   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -1.2457   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -0.0536    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.4928    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    1.8792    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.1491   -0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    2.8840    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    2.2337    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.0080   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.4057   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.5040   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.8034    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.3109    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.0990    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -2.0022    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    2.6184   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    3.1314   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    2.5943    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    0.6214    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    1.4820   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0429    1.6550   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -0.0215   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.8473   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.5804   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.0166    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    1.3285    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.0865   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -1.6229   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.5317    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -1.2971    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -0.5365    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -2.1580    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -2.3271   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.0146   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.4166   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.5510   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -2.1371   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -3.3962    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -3.5382   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -3.4114   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.3629    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.0323   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -2.5717   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -2.1302    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251   -1.1431   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.3337    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799   -0.1836    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.5151    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    3.2363    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    3.7655   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    1.9313    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    3.0021    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    2.4661   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    0.7901   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    1.3666   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.9822   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    0.3883    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    1.9067    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.4304    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    1.0606    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -2.1561    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.9981    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.5154    2.7078 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
 12 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  9  1  0
 28 12  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.477  -3.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.144  -2.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.810  -3.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.811  -1.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.633   1.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.107   2.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.613   3.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.353  -3.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.191  -2.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.656  -2.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.560  -1.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.653  -0.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.127   1.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.096   2.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.348   0.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.189  -0.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.146   0.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.478  -0.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.477  -2.289   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.142  -3.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.140  -4.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.473  -5.369   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.808  -4.601   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.140  -5.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.475  -4.604   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.808  -5.375   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.594   5.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.088   4.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.056   5.914   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19   23                                             
CONECT    4    3                                                            
CONECT    5    6   13                                                       
CONECT    6    5    7                                                       
CONECT    7    6   28                                                       
CONECT    8    9                                                            
CONECT    9    8   10   16   20                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    9   12   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20    9   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    3   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    7   27   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0039700
HETATM    1  C1  UNL     1       6.569   2.447  -0.139  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.022   1.003  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.208   1.010  -1.233  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.891   0.165  -0.851  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.712   0.230   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.608  -0.600  -0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.405  -0.549   0.489  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.766  -1.115   1.835  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.238  -1.292  -0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.881  -0.669  -1.467  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.483  -1.235  -1.778  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.060  -1.540  -0.446  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.162  -3.073  -0.359  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.404  -1.005  -0.179  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.466  -1.493  -1.145  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.802  -1.246  -0.452  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.738  -0.054   0.479  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.128   0.493   0.677  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.277   1.879   0.173  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.184   2.149  -0.562  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.275   2.884   0.612  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.931   2.234   0.831  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.790   1.008  -0.045  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.225   1.406  -1.458  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.392   0.504  -0.091  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.620   0.803   1.181  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.202   0.311   1.047  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.072  -1.099   0.613  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.219  -2.002   1.840  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.710   2.618  -0.821  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.378   3.131  -0.415  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.308   2.594   0.918  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.371   0.621   0.672  1.00  0.00           H  
HETATM   34  H5  UNL     1       9.057   1.482  -0.666  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.043   1.655  -2.120  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.517  -0.022  -1.509  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.263  -0.847  -1.016  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.558   0.580  -1.815  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.016   0.017   1.135  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.432   1.328   0.119  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.256  -0.086  -1.387  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.890  -1.623  -0.702  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.225   0.532   0.646  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.865  -1.297   1.956  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.363  -0.536   2.691  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.343  -2.158   1.946  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.517  -2.327  -0.305  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.643  -1.015  -2.209  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.890   0.417  -1.462  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.094  -0.551  -2.396  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.305  -2.137  -2.420  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.875  -3.396   0.400  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.177  -3.538  -0.222  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.509  -3.411  -1.378  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.740  -1.363   0.815  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.405  -1.032  -2.132  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.362  -2.572  -1.255  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.047  -2.130   0.181  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.625  -1.143  -1.185  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.363  -0.334   1.496  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.880  -0.184   0.187  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.434   0.515   1.753  1.00  0.00           H  
HETATM   63  H34 UNL     1      -5.622   3.236   1.627  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.229   3.766  -0.029  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.793   1.931   1.877  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.163   3.002   0.574  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.559   2.466  -1.494  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.062   0.790  -1.820  1.00  0.00           H  
HETATM   69  H40 UNL     1      -3.337   1.367  -2.154  1.00  0.00           H  
HETATM   70  H41 UNL     1      -1.858   0.982  -0.924  1.00  0.00           H  
HETATM   71  H42 UNL     1      -2.161   0.388   2.036  1.00  0.00           H  
HETATM   72  H43 UNL     1      -1.600   1.907   1.293  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.275   0.430   2.040  1.00  0.00           H  
HETATM   74  H45 UNL     1       0.312   1.061   0.377  1.00  0.00           H  
HETATM   75  H46 UNL     1      -1.322  -2.156   1.964  1.00  0.00           H  
HETATM   76  H47 UNL     1       0.198  -2.998   1.707  1.00  0.00           H  
HETATM   77  H48 UNL     1       0.217  -1.515   2.708  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   28
CONECT   13   52   53   54
CONECT   14   15   25   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   23   60
CONECT   18   19   61   62
CONECT   19   20   20   21
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
END

HMDB0039700
     RDKit          3D
(5alpha,14alpha)-14-Methylcholestan-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.5690    2.4465   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    1.0028   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    1.0103   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.1651   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.2304    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.6001   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.5486    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.1147    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.2918   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.6685   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -1.2353   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -1.5403   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -3.0727   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.0051   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4933   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -1.2457   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -0.0536    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.4928    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    1.8792    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.1491   -0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    2.8840    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    2.2337    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.0080   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.4057   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.5040   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.8034    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.3109    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.0990    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -2.0022    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    2.6184   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    3.1314   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    2.5943    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    0.6214    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    1.4820   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0429    1.6550   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -0.0215   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.8473   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.5804   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.0166    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    1.3285    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.0865   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -1.6229   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.5317    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -1.2971    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -0.5365    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -2.1580    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -2.3271   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.0146   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.4166   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.5510   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -2.1371   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -3.3962    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -3.5382   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -3.4114   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.3629    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.0323   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -2.5717   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -2.1302    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251   -1.1431   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.3337    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8799   -0.1836    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.5151    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    3.2363    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    3.7655   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    1.9313    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    3.0021    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    2.4661   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    0.7901   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    1.3666   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.9822   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    0.3883    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    1.9067    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.4304    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    1.0606    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -2.1561    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.9981    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.5154    2.7078 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
 12 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  9  1  0
 28 12  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5a,14a)-14-Methylcholestan-3-one	Generator
(5Α,14α)-14-methylcholestan-3-one	Generator

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.6801

Monoisotopic Molecular Weight

400.370516158

IUPAC Name

2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

Traditional Name

2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

CAS Registry Number

54411-55-1

SMILES

CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-21,23-25H,7-18H2,1-6H3

InChI Key

ZMYBKDLUDWAJSA-UHFFFAOYSA-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
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0039700)

Disposition

Biological location

Cellular substructure

Tissue

All Tissues (HMDB: HMDB0039700)

Connective tissue

Adipose tissue (HMDB: HMDB0039700)

Nervous tissue

Hepatic tissue (HMDB: HMDB0039700)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039700)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039700)

Source

Endogenous

Endogenous (HMDB: HMDB0039700)

Plant

Poaceae (HMDB: HMDB0039700)

Animal

Animal (HMDB: HMDB0039700)

Exogenous

Food

Food (HMDB: HMDB0039700)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0039700)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039700)

Molecular messenger

Signaling molecule (HMDB: HMDB0039700)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039700)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	7.23	ALOGPS
logP	8.03	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.21 m³·mol⁻¹	ChemAxon
Polarizability	51.65 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]+	196.269	31661259
DarkChem	[M-H]-	192.659	31661259
DeepCCS	[M-2H]-	239.511	30932474
DeepCCS	[M+Na]+	214.864	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.7	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	207.6	32859911
AllCCS	[M+HCOO]-	209.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.96 minutes	32390414
Predicted by Siyang on May 30, 2022	30.8933 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3786.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1012.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	369.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	463.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	852.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1395.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1324.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2496.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	801.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2509.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	902.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	718.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	477.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	812.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5alpha,14alpha)-14-Methylcholestan-3-one	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C	2973.6	Standard polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C	3133.3	Standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C	3184.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5alpha,14alpha)-14-Methylcholestan-3-one,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3254.6	Semi standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3090.2	Standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TMS,isomer #2	CC(C)CCCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3266.2	Semi standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TMS,isomer #2	CC(C)CCCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3148.2	Standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3481.3	Semi standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3274.6	Standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TBDMS,isomer #2	CC(C)CCCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3497.8	Semi standard non polar	33892256
(5alpha,14alpha)-14-Methylcholestan-3-one,1TBDMS,isomer #2	CC(C)CCCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3340.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-2129000000-4b539f777177e20ecfda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 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,14alpha)-14-Methylcholestan-3-one 10V, Positive-QTOF	splash10-0udi-0115900000-662a078bc3a9b18773b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 20V, Positive-QTOF	splash10-0zor-3119200000-3bb21d5fb216c0778af9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 40V, Positive-QTOF	splash10-0a4i-4039000000-c060ac08c7341b3ec55d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 10V, Negative-QTOF	splash10-0002-0009000000-06429edf6824dfa7d6b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 20V, Negative-QTOF	splash10-0002-0009000000-427fdf1602a72e412899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 40V, Negative-QTOF	splash10-00lr-3009000000-4bdb7e3192d26d63c8a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 10V, Positive-QTOF	splash10-100r-9101300000-637f02795114688998cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 20V, Positive-QTOF	splash10-0a4l-9010000000-35c52bfb738d12251de0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 40V, Positive-QTOF	splash10-052f-9600000000-133cd4fb7a1a72919660	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 20V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5alpha,14alpha)-14-Methylcholestan-3-one 40V, Negative-QTOF	splash10-0002-0009000000-b498e3ae77e31943d445	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB019329

KNApSAcK ID

Not Available

Chemspider ID

537602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

618582

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for (5alpha,14alpha)-14-Methylcholestan-3-one (HMDB0039700)

MOL for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

3D MOL for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

3D SDF for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

3D-SDF for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

PDB for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

3D PDB for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

SMILES for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

INCHI for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

Structure for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

3D Structure for HMDB0039700 ((5alpha,14alpha)-14-Methylcholestan-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra