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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:13:29 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062393

Secondary Accession Numbers

HMDB62393

Metabolite Identification

Common Name

4α-methyl-5α-cholesta-8-en-3-one

Description

4alpha-methyl-5alpha-cholest-8-en-3-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4alpha-methyl-5alpha-cholest-8-en-3-one is considered to be a sterol lipid molecule. 4alpha-methyl-5alpha-cholest-8-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

  Mrv1652303211707132D          

 34 37  0  0  1  0            999 V2000
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M  END

HMDB0062393
     RDKit          3D
4α-methyl-5α-cholesta-8-en-3-one
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M  END

  Mrv1652303211707132D          

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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062393

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@]([H])(C)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1

> <INCHI_KEY>
SDZUXFFGOQZLPK-SINUOACOSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.675

> <EXACT_MASS>
398.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.304984154048654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.8197182860000005

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
123.89629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062393
     RDKit          3D
4α-methyl-5α-cholesta-8-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.5782   -0.0647   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.3115    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -1.3814    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -1.1775    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.0302   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.8933   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.2897    0.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3035    1.6142   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.2372    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2475    1.5243    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.9490    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.6824    0.8908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9894    0.8069    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.2850   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -1.3766   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -1.2994   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0995   -0.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640    0.8649   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.4320   -0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1472    0.1134   -2.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -1.8949   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -2.1403   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -0.9181   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045   -0.8662   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086    0.2589   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8251    0.3639    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.2913    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2180    1.7191    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    2.0241   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    0.7967    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -0.0595   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -0.0238   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -2.1838   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933   -1.0446    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659   -0.6691    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116   -2.4150    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.3748    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -2.1230    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -0.1567   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.9069   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.9132   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.8369    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    0.1979    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    2.2896    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    1.5132   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.2228   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.6026    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.3371    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    1.3337    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.8108    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.2517    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.0349    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.3557   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -2.3506   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -1.8630   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.8860    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.7456   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.5293   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.9517   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -0.5269   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.1549   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.1271   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -2.4425   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -2.3694    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.7681   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -2.7425    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    1.1663   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9032    0.1421    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949    1.4286    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -0.2509    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -0.2936    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    2.3815   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.9757    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    2.8557    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    2.4180   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  6
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  1
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0       1.957  -8.811   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       0.581  -6.432   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -3.623  -8.217   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -8.697  -6.569   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0     -10.203  -6.889   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -6.160  -7.393   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   34                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   10   14   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   22   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   16                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0062393
HETATM    1  C1  UNL     1       7.578  -0.065  -0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.067  -1.311   0.439  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.852  -1.381   1.731  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.576  -1.177   0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.795  -1.030  -0.552  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.328  -0.893  -0.386  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.880   0.290   0.427  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.303   1.614  -0.154  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.483   0.237   0.895  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.247   1.524   1.704  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.174   1.949   1.393  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.749   0.682   0.891  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.989   0.807   0.109  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.394  -0.285  -0.533  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.471  -1.377  -0.905  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.125  -1.299  -0.282  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.357   0.099  -0.025  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.364   0.865  -1.292  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.838  -0.432  -0.904  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.147   0.113  -2.257  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.199  -1.895  -0.825  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.684  -2.140  -0.877  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.493  -0.918  -0.894  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.504  -0.866  -1.571  1.00  0.00           O  
HETATM   25  C24 UNL     1      -6.109   0.259  -0.106  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.825   0.364   1.215  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.620   0.291   0.186  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.218   1.719   0.346  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.803   2.024  -0.014  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.137   0.797   0.266  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.296  -0.060  -1.347  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.681  -0.024  -0.125  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.314  -2.184  -0.172  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.893  -1.045   1.485  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.466  -0.669   2.497  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.912  -2.415   2.124  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.454  -0.375   1.428  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.265  -2.123   1.202  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.185  -0.157  -1.107  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.029  -1.907  -1.223  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.818  -0.913  -1.361  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.989  -1.837   0.130  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.501   0.198   1.380  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.782   2.290   0.618  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.081   1.513  -0.938  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.437   2.223  -0.516  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.412  -0.603   1.649  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.913   2.337   1.436  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.340   1.334   2.793  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.236   2.811   0.721  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.703   2.252   2.332  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.822  -0.035   1.735  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.402  -1.356  -2.033  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.922  -2.351  -0.663  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.562  -1.863  -0.978  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.094  -1.886   0.672  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.222   0.746  -1.949  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.523   0.529  -1.912  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.125   1.952  -1.090  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.922  -0.527  -2.753  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.266   0.155  -2.928  1.00  0.00           H  
HETATM   62  H33 UNL     1      -4.613   1.127  -2.150  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.738  -2.442  -1.676  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.813  -2.369   0.101  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.967  -2.768  -1.754  1.00  0.00           H  
HETATM   66  H37 UNL     1      -6.032  -2.742   0.014  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.409   1.166  -0.698  1.00  0.00           H  
HETATM   68  H39 UNL     1      -7.903   0.142   1.152  1.00  0.00           H  
HETATM   69  H40 UNL     1      -6.695   1.429   1.568  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.298  -0.251   1.984  1.00  0.00           H  
HETATM   71  H42 UNL     1      -4.482  -0.294   1.129  1.00  0.00           H  
HETATM   72  H43 UNL     1      -4.949   2.382  -0.176  1.00  0.00           H  
HETATM   73  H44 UNL     1      -4.340   1.976   1.439  1.00  0.00           H  
HETATM   74  H45 UNL     1      -2.369   2.856   0.591  1.00  0.00           H  
HETATM   75  H46 UNL     1      -2.800   2.418  -1.073  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   17   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   17   52
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   57   58   59
CONECT   19   20   21   27
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   25   26   27   67
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   74   75
END

HMDB0062393
     RDKit          3D
4α-methyl-5α-cholesta-8-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.5782   -0.0647   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.3115    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -1.3814    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -1.1775    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.0302   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.8933   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.2897    0.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3035    1.6142   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.2372    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2475    1.5243    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.9490    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.6824    0.8908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9894    0.8069    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.2850   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -1.3766   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -1.2994   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0995   -0.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640    0.8649   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.4320   -0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1472    0.1134   -2.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -1.8949   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -2.1403   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -0.9181   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045   -0.8662   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086    0.2589   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8251    0.3639    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.2913    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2180    1.7191    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    2.0241   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    0.7967    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -0.0595   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -0.0238   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -2.1838   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933   -1.0446    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659   -0.6691    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116   -2.4150    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.3748    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -2.1230    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -0.1567   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.9069   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.9132   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.8369    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    0.1979    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    2.2896    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    1.5132   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.2228   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.6026    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.3371    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    1.3337    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.8108    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.2517    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.0349    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.3557   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -2.3506   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -1.8630   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.8860    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.7456   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.5293   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.9517   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -0.5269   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.1549   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    1.1271   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -2.4425   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -2.3694    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.7681   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -2.7425    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    1.1663   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9032    0.1421    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949    1.4286    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -0.2509    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -0.2936    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    2.3815   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.9757    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    2.8557    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    2.4180   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  6
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  1
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4a-Methyl-5a-cholest-8-en-3-one	Generator
4Α-methyl-5α-cholest-8-en-3-one	Generator

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.675

Monoisotopic Molecular Weight

398.354866101

IUPAC Name

(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

Traditional Name

(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@]([H])(C)[C@]1([H])CC3

InChI Identifier

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1

InChI Key

SDZUXFFGOQZLPK-SINUOACOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:87050 )
cholestanoid (CHEBI:87050 )
Cholesterol and derivatives (LMST01010236 )

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0062393)

Disposition

Biological location

Cellular substructure

Tissue

All Tissues (HMDB: HMDB0062393)

Connective tissue

Adipose tissue (HMDB: HMDB0062393)

Nervous tissue

Hepatic tissue (HMDB: HMDB0062393)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0062393)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0062393)

Source

Endogenous

Endogenous (HMDB: HMDB0062393)

Animal

Animal (HMDB: HMDB0062393)

Exogenous

Food

Food (HMDB: HMDB0062393)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0062393)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0062393)

Molecular messenger

Signaling molecule (HMDB: HMDB0062393)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0062393)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00019 g/l	ALOGPS
LogP	7.22	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.22	ALOGPS
logP	7.82	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.9 m³·mol⁻¹	ChemAxon
Polarizability	51.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.492	31661259
DarkChem	[M-H]-	197.826	31661259
DeepCCS	[M-2H]-	230.091	30932474
DeepCCS	[M+Na]+	204.415	30932474
AllCCS	[M+H]+	205.8	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	210.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4??-methyl-5??-cholesta-8-en-3-one	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@]([H])(C)[C@]1([H])CC3	2999.9	Standard polar	33892256
4??-methyl-5??-cholesta-8-en-3-one	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@]([H])(C)[C@]1([H])CC3	3181.1	Standard non polar	33892256
4??-methyl-5??-cholesta-8-en-3-one	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@]([H])(C)[C@]1([H])CC3	3208.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4α-methyl-5α-cholesta-8-en-3-one,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3	3228.9	Semi standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3	3161.5	Standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3	3418.4	Standard polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)[C@@H](C)[C@@H]1CC3	3145.6	Semi standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)[C@@H](C)[C@@H]1CC3	3103.2	Standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)[C@@H](C)[C@@H]1CC3	3415.1	Standard polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3	3462.2	Semi standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3	3386.4	Standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3	3545.0	Standard polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1CC3	3403.8	Semi standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1CC3	3250.5	Standard non polar	33892256
4α-methyl-5α-cholesta-8-en-3-one,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1CC3	3539.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-01x3-2019000000-63c35a44785f273ae2e2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-methyl-5α-cholesta-8-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 - 4α-methyl-5α-cholesta-8-en-3-one 10V, Positive-QTOF	splash10-0002-0009000000-dfcc85c54c7bcbcf7b77	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 20V, Positive-QTOF	splash10-006y-2109000000-de03ae031900093319dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 40V, Positive-QTOF	splash10-0ac3-3019000000-ad32a6b94fd20f8b7f83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 10V, Negative-QTOF	splash10-0002-0009000000-2532414d49998c98f34c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 20V, Negative-QTOF	splash10-0002-0009000000-488bafe2a6933dba83bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 40V, Negative-QTOF	splash10-0159-3009000000-8e928c7b0479658a2392	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 10V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 20V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 40V, Negative-QTOF	splash10-0002-0009000000-a311e481279219f5e7ee	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 10V, Positive-QTOF	splash10-000t-0009000000-2d4547a36b7ea83e0740	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 20V, Positive-QTOF	splash10-016s-2229000000-f36162b11b4ff3881516	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-5α-cholesta-8-en-3-one 40V, Positive-QTOF	splash10-0nmm-8951000000-72d7285365c73c28ec15	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-8614

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263323

PDB ID

Not Available

ChEBI ID

87050

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 4α-methyl-5α-cholesta-8-en-3-one (HMDB0062393)

MOL for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

3D MOL for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

3D SDF for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

3D-SDF for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

PDB for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

3D PDB for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

SMILES for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

INCHI for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

Structure for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

3D Structure for HMDB0062393 (4α-methyl-5α-cholesta-8-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra