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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:24 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012112

Secondary Accession Numbers

HMDB12112

Metabolite Identification

Common Name

22alpha-Hydroxy-5alpha-campestan-3-one

Description

22alpha-Hydroxy-5alpha-campestan-3-one belongs to the class of organic compounds known as monohydroxy bile acids, alcohols, and derivatives. These are bile acids, alcohols, or any of their derivatives bearing a hydroxyl group. Thus, 22alpha-hydroxy-5alpha-campestan-3-one is considered to be a sterol lipid molecule. 22alpha-Hydroxy-5alpha-campestan-3-one is involved in the brassinosteroid biosynthesis pathway (brassinosteroids are found in plants). 22alpha-Hydroxy-5alpha-campestan-3-one is produced from either 5alpha-campestan-3-one or 22alpha-hydroxy-campest-4-en-3-one, through the function of steroid 22-alpha-hydroxylase (EC 1.14.13.-) or steroid reductase DET2 (EC 1.3.99.-), respectively. 22alpha-Hydroxy-5alpha-campestan-3-one is then converted into 6-deoxocathasterone.

Structure

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


  Mrv1652309102019242D          

 35 38  0  0  0  0            999 V2000
 9999.976210001.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.2638 9999.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.9762 9998.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
 21  6  1  6  0  0  0
 16 20  1  0  0  0  0
 20  1  1  1  0  0  0
M  END

HMDB0012112
     RDKit          3D
22alpha-Hydroxy-5alpha-campestan-3-one
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.6287    0.8257    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102019242D          

 35 38  0  0  0  0            999 V2000
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 12  1  0  0  0  0
 18  5  1  6  0  0  0
 15 19  1  0  0  0  0
 19  4  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21  6  1  6  0  0  0
 16 20  1  0  0  0  0
 20  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012112

> <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)[C@@H](O)C[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
XGIZPVUTLMXXTK-VNSZYHACSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.69

> <EXACT_MASS>
416.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.37316419487863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.704223613

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.835650000816646

> <JCHEM_PKA_STRONGEST_BASIC>
-0.683686596604406

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
124.87949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,14R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0012112
     RDKit          3D
22alpha-Hydroxy-5alpha-campestan-3-one
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.6287    0.8257    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718    0.4516   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.7251   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.5074   -0.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647   -0.6678   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.2314   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -0.0831    0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9091   -1.1718    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.3868    0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2758    1.7440    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -0.4766    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1644   -1.8938    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -2.1554    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -1.3077    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4177   -1.1221    0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2020   -2.3949   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -2.1544    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -0.9130   -0.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5660   -0.6963    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    0.5637    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656    1.0492    0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191    1.2027   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.3178   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.3047    0.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3820    0.9695    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.0437   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1437    1.1697   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8544   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.0069    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4629    0.6844    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    1.8493    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    0.9749    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    0.0429    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0121   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4363   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.5276   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    2.1558   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -1.5280   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.5540   -2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    0.2363   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -0.8099   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.7810   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.9110   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.7696    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.9408    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.6211    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.2127    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.4802    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    1.6492   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.4243   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.2815    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -2.5595   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -3.2360    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -1.7698    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.7080   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.0710    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -2.5481   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -3.2057    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -3.0141    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -2.1763    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -1.0950   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356   -1.5166    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6187    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.6653   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294    2.2371   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    2.3373   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.2088   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.9806    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.4140    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    1.1477    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.4787   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    1.9008    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.7036   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.2265   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.8122   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    0.3813    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.7904    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    0.4932    1.8705 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
  7  9  1  0
  9 10  1  0
  9 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  1
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  1
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 10-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338666.302   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368662.443   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8665.2928666.302   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8663.9638663.998   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6228663.998   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8662.6338661.671   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8661.3028665.527   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9688664.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9688663.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.3028662.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6308664.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6308663.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.9648662.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.2978663.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.2948667.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.9608667.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.9608665.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.2948664.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278667.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6278665.543   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0928665.067   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.9978666.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0928667.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.0928669.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.4288669.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8666.7608669.869   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8670.7608669.099   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8669.4288671.409   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8672.0968669.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4328669.099   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8672.0968671.409   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8674.7648669.869   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8673.4328667.559   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0    8669.4288668.329   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   12                                                            
CONECT    3   10                                                            
CONECT    4   19                                                            
CONECT    5   18                                                            
CONECT    6   21                                                            
CONECT    7   13                                                            
CONECT    8    9   12                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11    3                                                  
CONECT   11   10   13                                                       
CONECT   12   13    8    2   18                                             
CONECT   13   12   14   11    7                                             
CONECT   14   13   15                                                       
CONECT   15   14   19                                                       
CONECT   16   17   20                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   12    5                                             
CONECT   19   18   15    4   21                                             
CONECT   20   21   24   16    1                                             
CONECT   21   20   22   19    6                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   25   35   20   23                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26   30                                                       
CONECT   29   26                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   24                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0012112
HETATM    1  C1  UNL     1       6.629   0.826   1.041  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.572   0.452  -0.384  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.575   1.725  -1.242  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.568  -0.507  -0.867  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.865  -0.668  -2.400  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.124  -0.231  -0.724  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.679  -0.083   0.672  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.909  -1.172   1.484  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.219   0.387   0.772  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.276   1.744   0.047  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.248  -0.477   0.103  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.164  -1.894   0.548  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.227  -2.155   1.098  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.002  -1.308   0.127  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.418  -1.122   0.411  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.202  -2.395  -0.003  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.611  -2.154   0.514  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.221  -0.913  -0.026  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.566  -0.696   0.621  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.127   0.564   0.019  1.00  0.00           C  
HETATM   21  O2  UNL     1      -8.166   1.049   0.461  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.419   1.203  -1.098  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.941   1.318  -0.940  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.363   0.305   0.048  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.382   0.970   1.400  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.992  -0.044  -0.432  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.144   1.170  -0.606  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.683   0.854  -0.853  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.211  -0.007   0.267  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.463   0.684   1.556  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.228   1.849   1.285  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.744   0.975   1.290  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.334   0.043   1.743  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.588  -0.012  -0.643  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.256   2.436  -0.703  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.049   1.528  -2.220  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.578   2.156  -1.348  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.863  -1.528  -0.477  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.272  -1.554  -2.686  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.537   0.236  -2.913  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.955  -0.810  -2.471  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.955   0.781  -1.220  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.485  -0.911  -1.339  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.210   0.770   1.121  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.102  -0.941   2.423  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.077   0.621   1.835  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.299   2.213   0.173  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.588   2.480   0.446  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.152   1.649  -1.036  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.424  -0.424  -0.997  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.947  -2.281   1.190  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.209  -2.560  -0.371  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.454  -3.236   1.023  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.292  -1.770   2.127  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.850  -1.708  -0.880  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.692  -1.071   1.501  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.167  -2.548  -1.080  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.769  -3.206   0.602  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.230  -3.014   0.208  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.559  -2.176   1.624  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.432  -1.095  -1.120  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.236  -1.517   0.307  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.514  -0.619   1.720  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.622   0.665  -2.052  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.829   2.237  -1.258  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.653   2.337  -0.575  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.427   1.209  -1.920  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.929   1.981   1.358  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.887   0.414   2.199  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.443   1.148   1.709  1.00  0.00           H  
HETATM   71  H41 UNL     1      -3.136  -0.479  -1.467  1.00  0.00           H  
HETATM   72  H42 UNL     1      -2.243   1.901   0.223  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.495   1.704  -1.515  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.668   0.227  -1.790  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.183   1.812  -0.986  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.155   0.381   2.406  1.00  0.00           H  
HETATM   77  H47 UNL     1      -0.473   1.790   1.369  1.00  0.00           H  
HETATM   78  H48 UNL     1      -1.515   0.493   1.870  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   11   46
CONECT   10   47   48   49
CONECT   11   12   29   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   29   55
CONECT   15   16   26   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   24   61
CONECT   19   20   62   63
CONECT   20   21   21   22
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
END

HMDB0012112
     RDKit          3D
22alpha-Hydroxy-5alpha-campestan-3-one
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.6287    0.8257    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718    0.4516   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.7251   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.5074   -0.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647   -0.6678   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.2314   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -0.0831    0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9091   -1.1718    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.3868    0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2758    1.7440    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -0.4766    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1644   -1.8938    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -2.1554    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -1.3077    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4177   -1.1221    0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2020   -2.3949   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -2.1544    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -0.9130   -0.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5660   -0.6963    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    0.5637    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656    1.0492    0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191    1.2027   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.3178   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.3047    0.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3820    0.9695    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.0437   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1437    1.1697   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8544   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.0069    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4629    0.6844    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    1.8493    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    0.9749    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    0.0429    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0121   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4363   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.5276   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    2.1558   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -1.5280   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.5540   -2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    0.2363   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -0.8099   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.7810   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.9110   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.7696    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.9408    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.6211    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.2127    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.4802    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    1.6492   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.4243   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.2815    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -2.5595   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -3.2360    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -1.7698    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.7080   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.0710    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -2.5481   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -3.2057    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -3.0141    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -2.1763    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -1.0950   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356   -1.5166    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6187    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.6653   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294    2.2371   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    2.3373   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.2088   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.9806    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.4140    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427    1.1477    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.4787   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    1.9008    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.7036   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.2265   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.8122   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    0.3813    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.7904    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    0.4932    1.8705 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
  7  9  1  0
  9 10  1  0
  9 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  1
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  1
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(22S)-22-Hydroxy-5alpha-campestan-3-one	ChEBI
(22S,24R)-22-Hydroxy-5alpha-ergostan-3-one	ChEBI
22alpha-Hydroxy-5alpha-campestan-3-one	ChEBI
22S-Hydroxy-5alpha-campestan-3-one	ChEBI
(22S)-22-Hydroxy-5a-campestan-3-one	Generator
(22S)-22-Hydroxy-5α-campestan-3-one	Generator
(22S,24R)-22-Hydroxy-5a-ergostan-3-one	Generator
(22S,24R)-22-Hydroxy-5α-ergostan-3-one	Generator
22a-Hydroxy-5a-campestan-3-one	Generator
22Α-hydroxy-5α-campestan-3-one	Generator
22S-Hydroxy-5a-campestan-3-one	Generator
22S-Hydroxy-5α-campestan-3-one	Generator
(5a,22S,24R)-22-Hydroxyergostan-3-one	Generator
(5Α,22S,24R)-22-hydroxyergostan-3-one	Generator
(5alpha,22S,24R)-22-Hydroxyergostan-3-one	HMDB

Chemical Formula

C₂₈H₄₈O₂

Average Molecular Weight

416.69

Monoisotopic Molecular Weight

416.365430786

IUPAC Name

(1S,2S,7S,10R,11S,14R,15S)-14-[(2S,3S,5R)-3-hydroxy-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,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

208586-82-7

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)[C@@H](O)C[C@@H](C)C(C)C

InChI Identifier

InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1

InChI Key

XGIZPVUTLMXXTK-VNSZYHACSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
3-oxosteroid
Hydroxysteroid
3-oxo-5-alpha-steroid
Oxosteroid
Cyclic ketone
Ketone
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:59411 )
22-hydroxy steroid (CHEBI:59411 )
brassinosteroid (CHEBI:59411 )
Ergosterols and C24-methyl derivatives (LMST01031117 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012112)
Cell membrane (HMDB: HMDB0012112)

Biofluid or Excreta

Urine (HMDB: HMDB0012112)

Tissue substructure

Hepatic tissue (HMDB: HMDB0012112)

Cellular substructure

Extracellular (HMDB: HMDB0012112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012112)

Source

Endogenous

Endogenous (HMDB: HMDB0012112)

Animal

Animal (HMDB: HMDB0012112)

Exogenous

Food

Food (HMDB: HMDB0012112)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012112)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012112)

Cellular process

Cell signaling (HMDB: HMDB0012112)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012112)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012112)

Molecular messenger

Signaling molecule (HMDB: HMDB0012112)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012112)

Emulsifier (HMDB: HMDB0012112)

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	7.1e-05 g/L	ALOGPS
logP	5.39	ALOGPS
logP	6.7	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.84	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	52.37 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]-	238.989	30932474
DeepCCS	[M+Na]+	213.007	30932474
AllCCS	[M+H]+	208.0	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	209.7	32859911
AllCCS	[M+Na]+	210.2	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	210.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22alpha-Hydroxy-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)[C@@H](O)C[C@@H](C)C(C)C	2488.8	Standard polar	33892256
22alpha-Hydroxy-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)[C@@H](O)C[C@@H](C)C(C)C	3358.4	Standard non polar	33892256
22alpha-Hydroxy-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)[C@@H](O)C[C@@H](C)C(C)C	3487.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22alpha-Hydroxy-5alpha-campestan-3-one,1TMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3426.4	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,1TMS,isomer #2	CC(C)[C@H](C)C[C@H](O)[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	3396.6	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,1TMS,isomer #3	CC(C)[C@H](C)C[C@H](O)[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	3365.5	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[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	3433.1	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[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	3365.1	Standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[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	3629.7	Standard polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TMS,isomer #2	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[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	3391.8	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TMS,isomer #2	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[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	3415.6	Standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TMS,isomer #2	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C)[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	3630.6	Standard polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,1TBDMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3680.0	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,1TBDMS,isomer #2	CC(C)[C@H](C)C[C@H](O)[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	3637.1	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,1TBDMS,isomer #3	CC(C)[C@H](C)C[C@H](O)[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	3596.5	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TBDMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[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	3924.2	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TBDMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[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	3714.7	Standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TBDMS,isomer #1	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[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	3832.1	Standard polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TBDMS,isomer #2	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[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	3874.3	Semi standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TBDMS,isomer #2	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[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	3805.2	Standard non polar	33892256
22alpha-Hydroxy-5alpha-campestan-3-one,2TBDMS,isomer #2	CC(C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[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	3834.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 22alpha-Hydroxy-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 - 22alpha-Hydroxy-5alpha-campestan-3-one 10V, Negative-QTOF	splash10-014i-0000900000-a74b65a822c3cc7625b7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22alpha-Hydroxy-5alpha-campestan-3-one 20V, Negative-QTOF	splash10-014i-2103900000-96b4fcec3d341490af8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22alpha-Hydroxy-5alpha-campestan-3-one 40V, Negative-QTOF	splash10-03di-5113900000-71d03faba94ba495ff68	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22alpha-Hydroxy-5alpha-campestan-3-one 10V, Positive-QTOF	splash10-014i-5317900000-b0a4ace7568bdb6b24e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22alpha-Hydroxy-5alpha-campestan-3-one 20V, Positive-QTOF	splash10-00kb-9144000000-2a37dd823abdc7df13a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22alpha-Hydroxy-5alpha-campestan-3-one 40V, Positive-QTOF	splash10-0006-9720000000-ac8a9b8df2ed58705c51	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26331605

KEGG Compound ID

Not Available

BioCyc ID

CPD-3946

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46878488

PDB ID

Not Available

ChEBI ID

59411

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 22alpha-Hydroxy-5alpha-campestan-3-one (HMDB0012112)

MOL for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

3D MOL for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

3D SDF for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

3D-SDF for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

PDB for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

3D PDB for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

SMILES for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

INCHI for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

Structure for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

3D Structure for HMDB0012112 (22alpha-Hydroxy-5alpha-campestan-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra