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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:25 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012113

Secondary Accession Numbers

HMDB12113

Metabolite Identification

Common Name

(22alpha)-Hydroxy-campest-4-en-3-one

Description

(22alpha)-Hydroxy-campest-4-en-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-campest-4-en-3-one is considered to be a sterol lipid molecule. (22alpha)-Hydroxy-campest-4-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (22alpha)-Hydroxy-campest-4-en-3-one is involved in the brassinosteroid biosynthesis pathway. (22alpha)-Hydroxy-campest-4-en-3-one is created from either campest-4-en-3-one or 22alpha-hydroxy-campesterol through the actions of steroid 22-alpha-hydroxylase (EC 1.14.13.-) or Sax1, respectively. (22alpha)-Hydroxy-campest-4-en-3-one is then converted into 22alpha-hydroxy-5alpha-campestan-3-one by steroid reductase DET2 (EC 1.3.99.-).

Structure

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


  Mrv1652305142023052D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8374 9998.7328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.479210000.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  1  0  0  0
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 14 20  1  0  0  0  0
 20  6  1  6  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END

HMDB0012113
     RDKit          3D
(22alpha)-Hydroxy-campest-4-en-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652305142023052D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 14 20  1  0  0  0  0
 20  6  1  6  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012113

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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/C28H46O2/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/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
FMFAICDKESPFNH-NQMBQAPESA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.674

> <EXACT_MASS>
414.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.68520691761049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,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}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
6.658389278000001

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.83565000081592

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08782611778911

> <JCHEM_PKA_STRONGEST_BASIC>
-0.683654773176371

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
125.70619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,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}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0012113
     RDKit          3D
(22alpha)-Hydroxy-campest-4-en-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
   -7.7542    0.2704   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064    0.6533   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9671    1.8556   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -0.5452   -0.7724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9248   -1.6996    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.3126   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    0.1880    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1905    1.4212    0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.5942    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7991    1.1206    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.4234    0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0745   -1.2399   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.5603   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.1134   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5954   -0.9566   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2669   -2.3003   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -2.3136    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -1.1082    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -1.1461    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    0.1191    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    0.1256    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    1.3732    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    1.2856    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.2115    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    0.5655   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.0139    0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4712    1.2499    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.8416    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    0.1982    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3902    1.0902   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -0.3489   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3515    1.1744   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -0.2513   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833    0.8935    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    2.7561   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    1.8661   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    2.0403   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -0.8458   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8563   -2.1147   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -1.3961    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822   -2.5424    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -1.3445   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    0.3054   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.4454    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    2.1791    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    1.4774   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    2.1729    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.4980    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.9290    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.1186    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.2177   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.7695   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -2.6238   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.9474   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.7967    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -0.6323   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.0318    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -2.7676   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -3.1496    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.6418    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -2.0861    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    1.6415    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911    2.1918    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.2101    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    2.2634    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -0.3246   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.2061   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    1.1133   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.5556    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    1.8468    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.7703   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.7915    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.1418    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    0.9700   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.1598   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    0.9235   -1.7495 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  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 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  6
  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  6
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  6
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 14-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338665.847   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368661.987   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8665.2928665.847   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8663.9638663.543   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6228663.543   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8662.6308664.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.6308662.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.9648661.991   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.2978662.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2948667.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9608666.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9608665.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2948664.317   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8661.3028665.071   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8659.9688664.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8659.9688662.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8661.3028661.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6278666.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278665.087   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0928664.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9978665.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0928667.103   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0928668.643   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4288669.409   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.7608669.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.7608668.643   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8669.4288670.949   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8672.0968669.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4328668.643   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8672.0968670.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.7648669.409   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8673.4328667.103   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0    8669.4288667.869   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2    7                                                            
CONECT    3   17                                                            
CONECT    4   14                                                            
CONECT    5   13                                                            
CONECT    6   20                                                            
CONECT    7    8   15    2   13                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   19                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    7    5                                             
CONECT   14   13   10    4   20                                             
CONECT   15   16    7                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18    3                                                  
CONECT   18   17    8                                                       
CONECT   19   20   23   11    1                                             
CONECT   20   19   21   14    6                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   34   19   22                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25   29                                                       
CONECT   28   25                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   32   33                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0012113
HETATM    1  C1  UNL     1      -7.754   0.270  -0.913  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.306   0.653  -0.529  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.967   1.856  -1.341  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.470  -0.545  -0.772  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.925  -1.700   0.055  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.964  -0.313  -0.725  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.486   0.188   0.574  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.190   1.421   0.828  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.030   0.594   0.546  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.799   1.121   2.008  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.992  -0.423   0.332  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.075  -1.240  -0.928  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.361  -1.560  -1.384  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.151  -1.113  -0.174  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.595  -0.957  -0.444  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.267  -2.300  -0.302  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.529  -2.314   0.478  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.343  -1.108   0.449  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.650  -1.146   0.618  1.00  0.00           C  
HETATM   20  C19 UNL     1       7.394   0.119   0.575  1.00  0.00           C  
HETATM   21  O2  UNL     1       8.564   0.126   0.154  1.00  0.00           O  
HETATM   22  C20 UNL     1       6.755   1.373   1.030  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.247   1.286   1.091  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.687   0.211   0.227  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.902   0.565  -1.227  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.235  -0.014   0.549  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.471   1.250   0.712  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.054   0.842   1.230  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.393   0.198   0.091  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.390   1.090  -1.132  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.751  -0.349  -1.828  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.352   1.174  -1.122  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.232  -0.251  -0.049  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.383   0.893   0.552  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.047   2.756  -0.683  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.940   1.866  -1.764  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.720   2.040  -2.148  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.657  -0.846  -1.849  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.856  -2.115  -0.365  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.177  -1.396   1.106  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.182  -2.542   0.065  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.533  -1.345  -0.882  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.648   0.305  -1.565  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.741  -0.445   1.421  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.676   2.179   0.493  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.831   1.477  -0.084  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.536   2.173   2.016  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.042   0.498   2.459  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.729   0.929   2.618  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.839  -1.119   1.183  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.550  -2.218  -0.637  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.533  -0.769  -1.785  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.482  -2.624  -1.607  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.675  -0.947  -2.240  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.916  -1.797   0.649  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.778  -0.632  -1.494  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.572  -3.032   0.215  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.430  -2.768  -1.302  1.00  0.00           H  
HETATM   59  H29 UNL     1       5.169  -3.150   0.061  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.371  -2.642   1.545  1.00  0.00           H  
HETATM   61  H31 UNL     1       7.168  -2.086   0.785  1.00  0.00           H  
HETATM   62  H32 UNL     1       7.137   1.642   2.037  1.00  0.00           H  
HETATM   63  H33 UNL     1       7.091   2.192   0.353  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.919   1.210   2.148  1.00  0.00           H  
HETATM   65  H35 UNL     1       4.864   2.263   0.704  1.00  0.00           H  
HETATM   66  H36 UNL     1       4.988  -0.325  -1.877  1.00  0.00           H  
HETATM   67  H37 UNL     1       4.110   1.206  -1.633  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.876   1.113  -1.332  1.00  0.00           H  
HETATM   69  H39 UNL     1       3.216  -0.556   1.540  1.00  0.00           H  
HETATM   70  H40 UNL     1       2.895   1.847   1.520  1.00  0.00           H  
HETATM   71  H41 UNL     1       2.342   1.770  -0.236  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.600   1.792   1.501  1.00  0.00           H  
HETATM   73  H43 UNL     1       1.214   0.142   2.079  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.505   0.970  -1.769  1.00  0.00           H  
HETATM   75  H45 UNL     1       0.337   2.160  -0.774  1.00  0.00           H  
HETATM   76  H46 UNL     1       1.280   0.923  -1.750  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   19   24
CONECT   19   20   61
CONECT   20   21   21   22
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0012113
     RDKit          3D
(22alpha)-Hydroxy-campest-4-en-3-one
 76 79  0  0  0  0  0  0  0  0999 V2000
   -7.7542    0.2704   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064    0.6533   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9671    1.8556   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -0.5452   -0.7724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9248   -1.6996    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.3126   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    0.1880    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1905    1.4212    0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.5942    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7991    1.1206    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.4234    0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0745   -1.2399   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.5603   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.1134   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5954   -0.9566   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2669   -2.3003   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -2.3136    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -1.1082    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -1.1461    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    0.1191    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    0.1256    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    1.3732    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    1.2856    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.2115    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    0.5655   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.0139    0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4712    1.2499    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.8416    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    0.1982    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3902    1.0902   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -0.3489   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3515    1.1744   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -0.2513   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833    0.8935    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    2.7561   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    1.8661   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    2.0403   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -0.8458   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8563   -2.1147   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -1.3961    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822   -2.5424    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -1.3445   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    0.3054   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.4454    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    2.1791    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    1.4774   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    2.1729    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.4980    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    0.9290    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.1186    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.2177   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.7695   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -2.6238   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.9474   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.7967    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -0.6323   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.0318    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -2.7676   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -3.1496    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.6418    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -2.0861    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    1.6415    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911    2.1918    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.2101    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    2.2634    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -0.3246   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.2061   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    1.1133   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.5556    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    1.8468    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.7703   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.7915    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.1418    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    0.9700   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.1598   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    0.9235   -1.7495 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  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 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  6
  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  6
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  6
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(22alpha)-Hydroxycampest-4-en-3-one	ChEBI
(22S,24R)-22-Hydroxy-ergost-4 en-3-one	ChEBI
22alpha-Hydroxy-campest-4-en-3-one	ChEBI
22S-Hydroxycampest-4-en-3-one	ChEBI
(22a)-Hydroxycampest-4-en-3-one	Generator
(22Α)-hydroxycampest-4-en-3-one	Generator
22a-Hydroxy-campest-4-en-3-one	Generator
22Α-hydroxy-campest-4-en-3-one	Generator
(22a)-Hydroxy-campest-4-en-3-one	Generator
(22Α)-hydroxy-campest-4-en-3-one	Generator
(22S)-22-Hydroxy-campest-4-en-3-one	HMDB
(22S,24R)-22-Hydroxy-ergost-4-en-3-one	HMDB
(22S,24R)-22-Hydroxyergost-4-en-3-one	HMDB
(22alpha)-Hydroxy-campest-4-en-3-one	HMDB

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Weight

414.674

Monoisotopic Molecular Weight

414.349780721

IUPAC Name

(1S,2R,10S,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}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,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}]heptadec-6-en-5-one

CAS Registry Number

208586-81-6

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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/C28H46O2/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/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1

InChI Key

FMFAICDKESPFNH-NQMBQAPESA-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-delta-4-steroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Ketone
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo Delta(4)-steroid (CHEBI:72330 )
22-hydroxy steroid (CHEBI:72330 )
brassinosteroid (CHEBI:72330 )
Ergosterols and C24-methyl derivatives (LMST01031116 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012113)

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

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Lagomorph

Venison

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

Bovine

Swine

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

Caprae

Domestic goat (FooDB: FOOD00529)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

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	0.00016 g/L	ALOGPS
logP	5.13	ALOGPS
logP	6.66	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.09	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	125.71 m³·mol⁻¹	ChemAxon
Polarizability	51.69 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]-	234.568	30932474
DeepCCS	[M+Na]+	208.646	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	211.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(22alpha)-Hydroxy-campest-4-en-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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	4009.6	Standard polar	33892256
(22alpha)-Hydroxy-campest-4-en-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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	3403.9	Standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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	3572.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3551.1	Semi standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3430.0	Semi standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3489.4	Semi standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3517.3	Standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3644.9	Standard polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3797.2	Semi standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3670.0	Semi standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3969.8	Semi standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3941.4	Standard non polar	33892256
(22alpha)-Hydroxy-campest-4-en-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]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3846.1	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-campest-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22alpha)-Hydroxy-campest-4-en-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-campest-4-en-3-one 10V, Positive-QTOF	splash10-014i-3234900000-26c8eb1aec9573411408	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-Hydroxy-campest-4-en-3-one 20V, Positive-QTOF	splash10-00os-9158000000-7f9b23f2f88faacba733	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-Hydroxy-campest-4-en-3-one 40V, Positive-QTOF	splash10-052f-9620000000-7076ffce3ed960062cb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-Hydroxy-campest-4-en-3-one 10V, Negative-QTOF	splash10-03di-0000900000-324536fb6b1e1aa9b48c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-Hydroxy-campest-4-en-3-one 20V, Negative-QTOF	splash10-03di-2301900000-9aa80c2a401937529a48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-Hydroxy-campest-4-en-3-one 40V, Negative-QTOF	splash10-03di-8122900000-01aefcac612e7b075e8f	2021-09-22	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

FDB028777

KNApSAcK ID

C00007519

Chemspider ID

28533755

KEGG Compound ID

Not Available

BioCyc ID

CPD-3945

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15341631

PDB ID

Not Available

ChEBI ID

72330

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-campest-4-en-3-one (HMDB0012113)

MOL for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

3D MOL for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

3D SDF for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

3D-SDF for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

PDB for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

3D PDB for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

SMILES for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

INCHI for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

Structure for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

3D Structure for HMDB0012113 ((22alpha)-Hydroxy-campest-4-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra