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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:28 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012116

Secondary Accession Numbers

HMDB0159998
HMDB12116

Metabolite Identification

Common Name

5alpha-Campestan-3-one

Description

5alpha-Campestan-3-one, also known as 3-dehydro-campestanol or methylcholestanone, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, 5alpha-campestan-3-one is considered to be a sterol lipid molecule. 5alpha-Campestan-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5alpha-Campestan-3-one is involved in the brassinosteroid biosynthesis pathway. 5alpha-Campestan-3-one is produced from campest-4-en-3-one by the action of DET2 (EC 1.3.99.-), a probable steroid reductase. 5alpha-Campestan-3-one is then converted into campestanol or 22alpha-hydroxy-5alpha-campestan-3-one. The conversion to 22alpha-hydroxy-5alpha-campestan-3-one is catalyzed by DWF4, a steroid 22-alpha-hydroxylase (EC 1.14.13.-).

Structure

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


  Mrv1652309042000342D          

 34 37  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2738   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4 13  1  6  0  0  0
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 28 27  1  6  0  0  0
 29 30  1  1  0  0  0
 31 32  1  6  0  0  0
 33 34  2  0  0  0  0
M  END

HMDB0012116
     RDKit          3D
5alpha-Campestan-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042000342D          

 34 37  0  0  1  0            999 V2000
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  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 33  3  1  0  0  0  0
 33  2  1  0  0  0  0
  4 13  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 21  1  6  0  0  0
 19 20  1  1  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 28 31  1  0  0  0  0
 24 29  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  6  0  0  0
 29 30  1  1  0  0  0
 31 32  1  6  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012116

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
DDJMOMHMVFXEQF-JBQSTXLYSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.691

> <EXACT_MASS>
400.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.02003789689965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
8.01298841

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751885236

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
123.28699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0012116
     RDKit          3D
5alpha-Campestan-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.9741   -1.3554   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.2712   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725   -0.3182    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.3472    0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0137   -1.6538    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -0.1990   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.2478   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8366    0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7172    2.2200   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.6264    0.8243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8379    1.7817    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.2074    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.9549    0.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4499    0.9871    0.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4599    1.8004    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    1.6678    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    0.2081    0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6299    0.0042   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772   -1.4206    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0152   -1.6807    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344   -2.4541   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -2.1357    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -0.7023   -0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4237   -0.6646   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.4711    0.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8357   -1.1248   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9589   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    0.4690   -0.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1239    1.3190   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -2.3177   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -1.4845   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.0432   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.7360   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.1739    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5662    0.2862    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -1.3613    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027    0.4574    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -2.3964    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -1.9814    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -1.4725    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.0883   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    0.6788   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.3072   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.2266   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    0.7213    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.7947    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.8826   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    2.2325   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.3078    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.4347    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    2.6035    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    2.4088    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    3.0936    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    0.1846    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.3838   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    1.5083    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.8653    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.8593   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    2.3016    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389   -0.0144    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2423    0.6777    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541    0.3268   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -2.6231   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911   -3.3975    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818   -2.2104    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -2.8756   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -0.8424   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.5916   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.2485   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.9143    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -0.8463   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -2.2318   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -1.4674   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -1.5121    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    2.3032   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    1.4569   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.8166   -1.9682 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  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  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  1
 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  1
 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                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.179   0.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.512  -0.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.179  -2.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.845  -1.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.511  -2.676   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.822  -1.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.845  -0.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.511   1.944   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.822   2.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.621  -0.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.526   1.174   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.845   1.174   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -1.845  -3.446   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -0.511   0.404   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -0.511  -1.136   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       0.822  -0.366   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       0.822   1.174   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.156   0.404   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.156   1.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.156   3.484   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       2.156  -1.136   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.288   3.960   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.954   4.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.956   3.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.956   2.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.289   4.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.287   4.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.621   3.960   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.622   4.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.622   6.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.621   2.420   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       4.954   3.190   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -4.512  -1.906   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.846  -2.676   0.000  0.00  0.00           O+0
CONECT    1    7    2                                                       
CONECT    2    1   33                                                       
CONECT    3    4   33                                                       
CONECT    4    7    3    5   13                                             
CONECT    5    6    4                                                       
CONECT    6   16    5                                                       
CONECT    7   14    4   12    1                                             
CONECT    8   14    9                                                       
CONECT    9   19    8                                                       
CONECT   10   18   11                                                       
CONECT   11   31   10                                                       
CONECT   12    7                                                            
CONECT   13    4                                                            
CONECT   14    8    7   16   15                                             
CONECT   15   14                                                            
CONECT   16   18   14    6   17                                             
CONECT   17   16                                                            
CONECT   18   19   16   10   21                                             
CONECT   19   18   31    9   20                                             
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   23   29                                                       
CONECT   23   22   28                                                       
CONECT   24   29   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   28                                                            
CONECT   28   23   31   27                                                  
CONECT   29   22   24   30                                                  
CONECT   30   29                                                            
CONECT   31   19   11   28   32                                             
CONECT   32   31                                                            
CONECT   33    3    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0012116
HETATM    1  C1  UNL     1       6.974  -1.355  -1.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.710  -0.271  -0.411  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.672  -0.318   0.757  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.277  -0.347   0.134  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.014  -1.654   0.816  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.364  -0.199  -1.043  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.909  -0.248  -0.711  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.475   0.837   0.245  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.717   2.220  -0.281  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.137   0.626   0.824  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.838   1.782   1.765  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.605   2.207   1.453  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.135   0.955   0.901  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.450   0.987   0.233  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.460   1.800   0.989  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.784   1.668   0.245  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.197   0.208   0.386  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.630   0.004  -0.023  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.977  -1.421   0.238  1.00  0.00           C  
HETATM   20  O1  UNL     1      -8.015  -1.681   0.836  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.034  -2.454  -0.248  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.603  -2.136   0.106  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.239  -0.702  -0.309  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.424  -0.665  -1.823  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.851  -0.471   0.116  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.836  -1.125  -0.795  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.427  -0.959  -0.343  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.031   0.469  -0.063  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.124   1.319  -1.270  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.519  -2.318  -1.117  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.067  -1.485  -1.505  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.587  -1.043  -2.411  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.794   0.736  -0.883  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.202   0.174   1.647  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.566   0.286   0.483  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.956  -1.361   0.994  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.203   0.457   0.878  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.603  -2.396   0.120  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.962  -1.981   1.293  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.252  -1.472   1.611  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.565  -1.088  -1.703  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.635   0.679  -1.681  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.354  -0.307  -1.643  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.737  -1.227  -0.180  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.196   0.721   1.117  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.490   2.795   0.309  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.828   2.883  -0.273  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.095   2.233  -1.322  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.194  -0.308   1.461  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.854   1.435   2.836  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.543   2.603   1.714  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.130   2.409   2.433  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.643   3.094   0.830  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.147   0.185   1.711  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.438   1.384  -0.810  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.559   1.508   2.044  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.165   2.865   0.891  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.615   1.859  -0.822  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.568   2.302   0.682  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.139  -0.014   1.477  1.00  0.00           H  
HETATM   61  H32 UNL     1      -7.242   0.678   0.644  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.854   0.327  -1.049  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.199  -2.623  -1.320  1.00  0.00           H  
HETATM   64  H35 UNL     1      -6.291  -3.398   0.286  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.482  -2.210   1.197  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.960  -2.876  -0.374  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.499  -0.842  -2.027  1.00  0.00           H  
HETATM   68  H39 UNL     1      -3.903  -1.592  -2.199  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.023   0.249  -2.274  1.00  0.00           H  
HETATM   70  H41 UNL     1      -2.699  -0.914   1.127  1.00  0.00           H  
HETATM   71  H42 UNL     1      -2.032  -0.846  -1.839  1.00  0.00           H  
HETATM   72  H43 UNL     1      -2.059  -2.232  -0.739  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.226  -1.467  -1.054  1.00  0.00           H  
HETATM   74  H45 UNL     1      -0.322  -1.512   0.630  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.634   2.303  -1.045  1.00  0.00           H  
HETATM   76  H47 UNL     1       0.771   1.457  -1.870  1.00  0.00           H  
HETATM   77  H48 UNL     1      -0.862   0.817  -1.968  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   28   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   28   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

HMDB0012116
     RDKit          3D
5alpha-Campestan-3-one
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.9741   -1.3554   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.2712   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725   -0.3182    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.3472    0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0137   -1.6538    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -0.1990   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.2478   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8366    0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7172    2.2200   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.6264    0.8243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8379    1.7817    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.2074    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.9549    0.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4499    0.9871    0.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4599    1.8004    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    1.6678    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    0.2081    0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6299    0.0042   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772   -1.4206    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0152   -1.6807    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344   -2.4541   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -2.1357    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -0.7023   -0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4237   -0.6646   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.4711    0.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8357   -1.1248   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9589   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    0.4690   -0.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1239    1.3190   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -2.3177   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -1.4845   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.0432   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.7360   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.1739    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5662    0.2862    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -1.3613    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027    0.4574    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -2.3964    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -1.9814    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -1.4725    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.0883   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    0.6788   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.3072   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.2266   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    0.7213    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.7947    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.8826   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    2.2325   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.3078    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.4347    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    2.6035    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    2.4088    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    3.0936    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    0.1846    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.3838   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    1.5083    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.8653    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.8593   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    2.3016    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389   -0.0144    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2423    0.6777    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541    0.3268   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -2.6231   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911   -3.3975    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818   -2.2104    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -2.8756   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -0.8424   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.5916   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.2485   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.9143    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -0.8463   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -2.2318   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -1.4674   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -1.5121    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    2.3032   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    1.4569   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.8166   -1.9682 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  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  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  1
 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  1
 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
(24R)-24-Methyl-5alpha-cholestan-3-one	ChEBI
(24R)-5alpha-Ergostan-3-one	ChEBI
3-Dehydro-campestanol	ChEBI
Campestan-3-one	ChEBI
Methylcholestanone	ChEBI
(24R)-24-Methyl-5a-cholestan-3-one	Generator
(24R)-24-Methyl-5α-cholestan-3-one	Generator
(24R)-5a-Ergostan-3-one	Generator
(24R)-5Α-ergostan-3-one	Generator
5a-Campestan-3-one	Generator
5Α-campestan-3-one	Generator
(5alpha)-Campestan-3-one	HMDB
(5alpha,24R)-Ergostan-3-one	HMDB
(5Α)-campestan-3-one	HMDB
(5Α,24R)-ergostan-3-one	HMDB
Ostreastanone	HMDB
5alpha-Campestan-3-one	HMDB

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.691

Monoisotopic Molecular Weight

400.370516166

IUPAC Name

(1S,2S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

Traditional Name

(1S,2S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

27212-88-0

SMILES

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

InChI Identifier

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

DDJMOMHMVFXEQF-JBQSTXLYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-oxo-5-alpha-steroid
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

3-oxo steroid (CHEBI:18533 )
brassinosteroid (CHEBI:18533 )
Ergosterols and C24-methyl derivatives (LMST01030123 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	6.41	ALOGPS
logP	8.01	ChemAxon
logS	-7.5	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	123.29 m³·mol⁻¹	ChemAxon
Polarizability	52.02 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
DeepCCS	[M-2H]-	232.394	30932474
DeepCCS	[M+Na]+	206.356	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	207.5	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Campestan-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	2723.1	Standard polar	33892256
5alpha-Campestan-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	3200.1	Standard non polar	33892256
5alpha-Campestan-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	3292.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Campestan-3-one,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3236.8	Semi standard non polar	33892256
5alpha-Campestan-3-one,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3186.0	Standard non polar	33892256
5alpha-Campestan-3-one,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3477.6	Standard polar	33892256
5alpha-Campestan-3-one,1TMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3223.2	Semi standard non polar	33892256
5alpha-Campestan-3-one,1TMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3243.2	Standard non polar	33892256
5alpha-Campestan-3-one,1TMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3476.9	Standard polar	33892256
5alpha-Campestan-3-one,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3477.2	Semi standard non polar	33892256
5alpha-Campestan-3-one,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3360.4	Standard non polar	33892256
5alpha-Campestan-3-one,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3596.1	Standard polar	33892256
5alpha-Campestan-3-one,1TBDMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3458.8	Semi standard non polar	33892256
5alpha-Campestan-3-one,1TBDMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3421.4	Standard non polar	33892256
5alpha-Campestan-3-one,1TBDMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3597.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Campestan-3-one GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Campestan-3-one GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Campestan-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-Campestan-3-one 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 10V, Positive-QTOF	splash10-0udi-1005900000-23d594e78fcce0c6d950	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 20V, Positive-QTOF	splash10-0a59-9244000000-b241f03a2271db9de36b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 40V, Positive-QTOF	splash10-000x-9610000000-a3da091d12c7e9de7020	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 20V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Campestan-3-one 40V, Negative-QTOF	splash10-0002-0009000000-c77fc5906d5d7fb274ed	2021-09-23	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

FDB112394

KNApSAcK ID

Not Available

Chemspider ID

17221007

KEGG Compound ID

C15786

BioCyc ID

CPD-709

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061343

PDB ID

Not Available

ChEBI ID

18533

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5alpha-Campestan-3-one (HMDB0012116)

MOL for HMDB0012116 (5alpha-Campestan-3-one)

3D MOL for HMDB0012116 (5alpha-Campestan-3-one)

3D SDF for HMDB0012116 (5alpha-Campestan-3-one)

3D-SDF for HMDB0012116 (5alpha-Campestan-3-one)

PDB for HMDB0012116 (5alpha-Campestan-3-one)

3D PDB for HMDB0012116 (5alpha-Campestan-3-one)

SMILES for HMDB0012116 (5alpha-Campestan-3-one)

INCHI for HMDB0012116 (5alpha-Campestan-3-one)

Structure for HMDB0012116 (5alpha-Campestan-3-one)

3D Structure for HMDB0012116 (5alpha-Campestan-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra