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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:34:46 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033810

Secondary Accession Numbers

HMDB33810

Metabolite Identification

Common Name

(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one

Description

(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review a small amount of articles have been published on (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one.

Structure

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

  Mrv0541 05061307222D          

 30 34  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 24  2  0  0  0  0
M  END

HMDB0033810
     RDKit          3D
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one
 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061307222D          

 30 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033810

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19,21-23,25H,3,7-18H2,1-2,4-6H3

> <INCHI_KEY>
CFOXQEZGDCZKBP-UHFFFAOYSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.835885013237785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
7.613109453333333

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411882588284435

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
125.63739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033810
     RDKit          3D
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one
 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.4098   -2.6479    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.5168    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -0.2555    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.5192    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    0.6182    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    1.4659   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    2.1862   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548    0.6098   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.4749    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -2.9152    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.8081    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.6316    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.1940   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.7095    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -1.3907    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.2906    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    0.3433   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    1.0892   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    1.4837    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    2.3345   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.5796   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    3.2681   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    2.5849   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.1290   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.5937   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.4826   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.2838    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    0.4969    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.9733    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.4733   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -2.7508    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -3.6003    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    0.1261    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    0.4441    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -1.0157    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -1.3398    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    1.2104    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    0.1697    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    2.1995   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.8213   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    2.2833    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    3.2665   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514   -0.2032   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    1.2583   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    0.1735   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.9310    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3972    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -3.5337    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -2.6294    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.7425    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.6406   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -2.3663   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -3.2399   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.4001    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -2.0141   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.9849    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.7433    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.4539    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -0.5450   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    0.4934   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.6337    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    1.8039    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455    2.2973    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    3.9072   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    3.9638   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    3.0949   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    2.7469    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.2029   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    1.4009   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    1.6358    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    2.2161   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.8512    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.8922   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.6190   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -2.2688   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.9242   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29  9  1  0
 29 12  1  0
 26 14  1  0
 24 17  1  0
 26 24  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 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
 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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.046   0.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   25                                                       
CONECT   12   14   22                                                       
CONECT   13   15   24                                                       
CONECT   14   12   27                                                       
CONECT   15   13   28                                                       
CONECT   16   17   26                                                       
CONECT   17   16   29                                                       
CONECT   18   28   29                                                       
CONECT   19    1    2    8                                                  
CONECT   20    3    9   22                                                  
CONECT   21    4   23   24                                                  
CONECT   22   12   20   26                                                  
CONECT   23   10   21   28                                                  
CONECT   24   13   21   30                                                  
CONECT   25   11   27   29                                                  
CONECT   26    5   16   22   27                                             
CONECT   27    6   14   25   26                                             
CONECT   28   15   18   23   29                                             
CONECT   29   17   18   25   28                                             
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0033810
HETATM    1  C1  UNL     1      -3.410  -2.648   1.505  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.726  -1.517   1.332  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.542  -0.255   1.122  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.005  -0.519   1.128  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.933   0.618   1.004  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.863   1.466  -0.197  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.565   2.186  -0.391  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.155   0.610  -1.427  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.258  -1.475   1.364  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.763  -2.915   1.406  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.703  -2.808   1.013  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.753  -1.632   0.036  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.069  -2.194  -1.298  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.857  -0.709   0.557  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.135  -1.391   0.799  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.189  -0.291   1.030  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.347   0.343  -0.359  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.629   1.089  -0.475  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.196   1.484   0.894  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.489   2.334  -1.304  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.188   2.580  -2.258  1.00  0.00           O  
HETATM   22  C21 UNL     1       4.429   3.268  -0.888  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.210   2.585  -0.333  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.123   1.129  -0.616  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.229   0.594  -1.700  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.842   0.483  -0.308  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.634   1.284   0.103  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.599   0.497   0.010  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.594  -0.973   0.066  1.00  0.00           C  
HETATM   30  C29 UNL     1      -1.504  -1.473  -1.037  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.480  -2.751   1.509  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.878  -3.600   1.674  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.299   0.126   0.097  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.307   0.444   1.922  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.229  -1.016   2.128  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.250  -1.340   0.372  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.878   1.210   1.962  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.984   0.170   1.035  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.730   2.200  -0.128  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.004   1.821  -1.277  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.956   2.283   0.527  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.851   3.266  -0.630  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.851  -0.203  -1.172  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.626   1.258  -2.175  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.233   0.173  -1.853  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.847  -0.931   2.227  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.922  -3.397   2.369  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.231  -3.534   0.614  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.254  -2.629   1.933  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.063  -3.743   0.561  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.742  -1.641  -2.174  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.164  -2.366  -1.460  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.649  -3.240  -1.384  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.476  -0.400   1.576  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.538  -2.014  -0.001  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.167  -1.985   1.729  1.00  0.00           H  
HETATM   57  H27 UNL     1       5.149  -0.743   1.357  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.791   0.454   1.748  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.433  -0.545  -1.055  1.00  0.00           H  
HETATM   60  H30 UNL     1       6.433   0.493  -0.960  1.00  0.00           H  
HETATM   61  H31 UNL     1       6.806   0.634   1.267  1.00  0.00           H  
HETATM   62  H32 UNL     1       5.418   1.804   1.589  1.00  0.00           H  
HETATM   63  H33 UNL     1       6.946   2.297   0.669  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.845   3.907  -0.055  1.00  0.00           H  
HETATM   65  H35 UNL     1       4.214   3.964  -1.714  1.00  0.00           H  
HETATM   66  H36 UNL     1       2.333   3.095  -0.822  1.00  0.00           H  
HETATM   67  H37 UNL     1       3.091   2.747   0.759  1.00  0.00           H  
HETATM   68  H38 UNL     1       2.632  -0.203  -2.346  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.750   1.401  -2.329  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.860   1.636   1.154  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.528   2.216  -0.507  1.00  0.00           H  
HETATM   72  H42 UNL     1      -1.237   0.851   0.892  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.209   0.892  -0.862  1.00  0.00           H  
HETATM   74  H44 UNL     1      -1.865  -0.619  -1.658  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.054  -2.269  -1.666  1.00  0.00           H  
HETATM   76  H46 UNL     1      -2.463  -1.924  -0.634  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    9
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8   43   44   45
CONECT    9   10   29   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   29
CONECT   13   51   52   53
CONECT   14   15   26   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   24   59
CONECT   18   19   20   60
CONECT   19   61   62   63
CONECT   20   21   21   22
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   26   68   69
CONECT   26   27
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0033810
     RDKit          3D
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one
 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.4098   -2.6479    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.5168    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -0.2555    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.5192    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    0.6182    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    1.4659   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    2.1862   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548    0.6098   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.4749    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -2.9152    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.8081    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.6316    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.1940   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.7095    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -1.3907    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.2906    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    0.3433   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    1.0892   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    1.4837    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    2.3345   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.5796   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    3.2681   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    2.5849   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.1290   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.5937   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.4826   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.2838    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    0.4969    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.9733    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.4733   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -2.7508    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -3.6003    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    0.1261    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    0.4441    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -1.0157    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -1.3398    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    1.2104    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    0.1697    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    2.1995   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.8213   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    2.2833    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    3.2665   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514   -0.2032   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    1.2583   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    0.1735   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.9310    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3972    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -3.5337    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -2.6294    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.7425    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.6406   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -2.3663   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -3.2399   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.4001    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -2.0141   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.9849    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.7433    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.4539    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -0.5450   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    0.4934   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.6337    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    1.8039    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455    2.2973    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    3.9072   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    3.9638   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    3.0949   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    2.7469    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.2029   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    1.4009   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    1.6358    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    2.2161   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.8512    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.8922   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.6190   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -2.2688   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.9242   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29  9  1  0
 29 12  1  0
 26 14  1  0
 24 17  1  0
 26 24  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 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
 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
(4a,5a)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one	Generator
(4Α,5α)-4,14-dimethyl-9,19-cyclocholest-20-en-3-one	Generator

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.6749

Monoisotopic Molecular Weight

410.354866094

IUPAC Name

7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

83118-62-1

SMILES

CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19,21-23,25H,3,7-18H2,1-2,4-6H3

InChI Key

CFOXQEZGDCZKBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033810)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033810)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033810)

Source

Endogenous

Endogenous (HMDB: HMDB0033810)

Plant

Plant (HMDB: HMDB0033810)

Animal

Animal (HMDB: HMDB0033810)

Exogenous

Food

Food (HMDB: HMDB0033810)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0033810)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033810)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033810)

Lipid metabolism pathway (HMDB: HMDB0033810)

Cellular process

Cell signaling (HMDB: HMDB0033810)

Biochemical process

Lipid transport (HMDB: HMDB0033810)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033810)

Molecular messenger

Signaling molecule (HMDB: HMDB0033810)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033810)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	138 - 139 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	6.34	ALOGPS
logP	7.61	ChemAxon
logS	-6.3	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	125.64 m³·mol⁻¹	ChemAxon
Polarizability	51.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.736	31661259
DarkChem	[M-H]-	195.833	31661259
DeepCCS	[M-2H]-	246.444	30932474
DeepCCS	[M+Na]+	221.805	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	210.7	32859911
AllCCS	[M+Na]+	211.2	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one	CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3090.0	Standard polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one	CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3207.9	Standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one	CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3268.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TMS,isomer #1	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C)CCC45CC35CCC12C	3338.6	Semi standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TMS,isomer #1	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C)CCC45CC35CCC12C	3159.1	Standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TMS,isomer #2	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3340.3	Semi standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TMS,isomer #2	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3064.3	Standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TBDMS,isomer #1	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3572.7	Semi standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TBDMS,isomer #1	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3387.7	Standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TBDMS,isomer #2	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3576.5	Semi standard non polar	33892256
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one,1TBDMS,isomer #2	C=C(CCCC(C)C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3210.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000w-2029000000-a5d23d073f408bded098	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-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 - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 10V, Positive-QTOF	splash10-03di-0115900000-3a24f44f343d5989617c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 20V, Positive-QTOF	splash10-0nti-3119100000-07559c1e7267a78ecad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 40V, Positive-QTOF	splash10-0aba-5039000000-600d976910c5a7eef373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 10V, Negative-QTOF	splash10-0a4i-0000900000-69fc1837c096b60c4661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 20V, Negative-QTOF	splash10-0a4i-0001900000-477bd7e8b015396f26e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 40V, Negative-QTOF	splash10-0006-4009000000-9bd149a0d574b29e22bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 20V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 40V, Negative-QTOF	splash10-0a4i-0004900000-61d0e03e823c2d3f4a54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 10V, Positive-QTOF	splash10-05mo-9000000000-c428845ca2c1a3e67590	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 20V, Positive-QTOF	splash10-05mo-9110000000-64d7965cc0132443ffb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one 40V, Positive-QTOF	splash10-07vl-9220100000-c48c2864a9cb9d75f747	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011973

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751492

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one (HMDB0033810)

MOL for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

3D MOL for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

3D SDF for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

3D-SDF for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

PDB for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

3D PDB for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

SMILES for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

INCHI for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

Structure for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

3D Structure for HMDB0033810 ((4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra