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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 13:04:30 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011605

Secondary Accession Numbers

HMDB11605

Metabolite Identification

Common Name

4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol

Description

4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol is involved in the steroid biosynthesis pathway. In this pathway, 4-alpha-methyl-5-alpha-cholest-7-en-3-beta-ol is enzymatically converted to 4-alpha-methyl-5-alpha-cholest-7-en-3-one via the enzyme 3-keto-steroid reductase (EC: 1.1.1.270) and the cofactor NADP(+). This enzyme is responsible for the reduction of the keto group on the C-3 of sterols. (Pathway Commons). Steroid biosynthesis is an anabolic metabolic pathway that produces steroids from simple precursors. This pathway is carried out in different ways in animals than in many other organisms, making the pathway a common target for antibiotics and other anti-infective drugs. In addition, steroid metabolism in humans is the target of cholesterol-lowering drugs such as statins. (Wikipedia).

Structure

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

  Mrv1652304202021192D          

 32 35  0  0  1  0            999 V2000
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   12.5040   -4.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3639   -5.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END

HMDB0011605
     RDKit          3D
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652304202021192D          

 32 35  0  0  1  0            999 V2000
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 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
 27 24  1  0  0  0  0
 24 28  1  0  0  0  0
  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0011605

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])[C@H](C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/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/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22?,23+,24+,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
LMYZQUNLYGJIHI-DOQVYVCQSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94485402734399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
7.477861857000003

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.08809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0011605
     RDKit          3D
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.1324    1.0700   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.1134    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    1.4159    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.2395    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3395   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -1.5332   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -1.9191   -0.8354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0443   -2.2071    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.8602   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.6748   -2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.2342   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.0444   -1.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7903   -0.0297   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.0026   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    0.0187   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.9036    0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4377    1.4649    0.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1984    2.0476   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    2.6177    1.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0595    2.7628    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    2.4180    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.9643    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.1128    1.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054   -1.1973    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.0583    0.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3770   -1.3365    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.2550    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.2158   -0.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1841   -2.4910   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    1.4961   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    0.0104   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    1.6248   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    1.8963   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824    2.1257    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    1.9807    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    0.5467    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373   -1.0520    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -0.1138    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.2503   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    0.6262   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -2.4193   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -1.5778   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -2.8541   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -3.2245    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -1.4460    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -2.4037    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.0962   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.1369   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.5830   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -0.9901   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.7158   -3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.8660   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.0160   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -0.9975   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.4204   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    1.7776   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.7586    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458    1.3933   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    3.0151   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    2.3037   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.5415    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469    3.6542    2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.8173    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    2.9611    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.9006    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    0.6115    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.5213    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -1.0535    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.9856    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7697    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -2.1709    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -1.5386    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.4497    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.2578    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -3.3305   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -2.8177   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -2.3016   -1.3992 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  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  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  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      19.346  -9.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.341  -7.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.672  -8.593   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.341  -8.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.346 -10.894   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.998  -9.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.667  -6.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.994  -3.959   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.320  -4.742   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.998  -6.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.019 -11.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.667  -4.742   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.019  -8.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.672  -7.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.994  -8.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.672 -11.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.998 -10.894   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.994  -7.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.646  -3.959   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.677 -10.894   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.677  -9.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.346  -7.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.341  -5.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.071  -4.764   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.335 -11.677   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.341  -3.959   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.481  -3.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.087  -6.400   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      20.737 -10.036   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      23.380 -10.202   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      19.370 -12.531   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      18.023 -13.306   0.000  0.00  0.00           C+0
CONECT    1    3    5   13   22                                             
CONECT    2   10    7   23    4                                             
CONECT    3    1    6   14   29                                             
CONECT    4    2    6   15   30                                             
CONECT    5    1   11   16   31                                             
CONECT    6    3    4   17                                                  
CONECT    7    2   12   18                                                  
CONECT    8   12    9                                                       
CONECT    9    8   19                                                       
CONECT   10    2   14                                                       
CONECT   11    5   20   32                                                  
CONECT   12    7    8   26                                                  
CONECT   13    1   21                                                       
CONECT   14    3   10                                                       
CONECT   15    4   18                                                       
CONECT   16    5   17                                                       
CONECT   17    6   16                                                       
CONECT   18    7   15                                                       
CONECT   19    9   24                                                       
CONECT   20   11   21   25                                                  
CONECT   21   13   20                                                       
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24   19   27   28                                                  
CONECT   25   20                                                            
CONECT   26   12                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32   11                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0011605
HETATM    1  C1  UNL     1       7.132   1.070  -0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.089   1.113   0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.616   1.416   1.568  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.349  -0.240   0.182  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.760  -0.339  -1.188  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.003  -1.533  -1.561  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.773  -1.919  -0.835  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.044  -2.207   0.592  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.711  -0.860  -0.992  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.388  -0.675  -2.492  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.060  -0.234  -2.561  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.391  -0.044  -1.141  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.790  -0.030  -0.760  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.804   0.003  -1.636  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.228   0.019  -1.125  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.150   0.904   0.099  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.438   1.465   0.569  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.198   2.048  -0.581  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.096   2.618   1.518  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.059   2.763   2.498  1.00  0.00           O  
HETATM   21  C20 UNL     1      -3.704   2.418   2.119  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.458   0.964   2.420  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.411   0.113   1.146  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.105  -1.197   1.456  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.008  -0.058   0.713  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.377  -1.336   1.220  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.134  -1.255   0.962  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.350  -1.216  -0.506  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.184  -2.491  -1.119  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.742   1.496  -1.815  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.451   0.010  -0.990  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.054   1.625  -0.528  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.347   1.896  -0.062  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.482   2.126   1.438  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.879   1.981   2.192  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.015   0.547   2.107  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.037  -1.052   0.463  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.579  -0.114   0.970  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.616  -0.250  -1.940  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.210   0.626  -1.344  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.718  -2.419  -1.442  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.809  -1.578  -2.687  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.386  -2.854  -1.310  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.596  -3.225   0.877  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.722  -1.446   1.317  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.138  -2.404   0.804  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.003   0.096  -0.522  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.010   0.137  -2.917  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.601  -1.583  -3.053  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.668  -0.990  -3.086  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.180   0.716  -3.138  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.123   0.866  -0.770  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.562   0.016  -2.680  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.520  -0.997  -0.839  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.845   0.420  -1.925  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.496   1.778  -0.183  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.051   0.759   1.165  1.00  0.00           H  
HETATM   58  H29 UNL     1      -7.046   1.393  -0.917  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.686   3.015  -0.292  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.531   2.304  -1.443  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.022   3.542   0.908  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.947   3.654   2.911  1.00  0.00           H  
HETATM   63  H34 UNL     1      -2.907   2.817   1.460  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.613   2.961   3.083  1.00  0.00           H  
HETATM   65  H36 UNL     1      -2.502   0.901   2.970  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.318   0.611   3.008  1.00  0.00           H  
HETATM   67  H38 UNL     1      -3.790  -1.521   2.491  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.186  -1.054   1.504  1.00  0.00           H  
HETATM   69  H40 UNL     1      -3.771  -1.986   0.771  1.00  0.00           H  
HETATM   70  H41 UNL     1      -1.397   0.770   1.183  1.00  0.00           H  
HETATM   71  H42 UNL     1      -1.757  -2.171   0.585  1.00  0.00           H  
HETATM   72  H43 UNL     1      -1.609  -1.539   2.267  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.561  -0.450   1.551  1.00  0.00           H  
HETATM   74  H45 UNL     1       0.495  -2.258   1.337  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.176  -3.330  -0.388  1.00  0.00           H  
HETATM   76  H47 UNL     1       0.360  -2.818  -2.007  1.00  0.00           H  
HETATM   77  H48 UNL     1      -1.241  -2.302  -1.399  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   28   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   28   52
CONECT   13   14   14   25
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   23   56
CONECT   17   18   19   57
CONECT   18   58   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
END

HMDB0011605
     RDKit          3D
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.1324    1.0700   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.1134    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    1.4159    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.2395    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3395   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -1.5332   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -1.9191   -0.8354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0443   -2.2071    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.8602   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.6748   -2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.2342   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.0444   -1.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7903   -0.0297   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.0026   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    0.0187   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.9036    0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4377    1.4649    0.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1984    2.0476   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    2.6177    1.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0595    2.7628    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    2.4180    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.9643    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.1128    1.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1054   -1.1973    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.0583    0.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3770   -1.3365    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.2550    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.2158   -0.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1841   -2.4910   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    1.4961   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    0.0104   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    1.6248   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    1.8963   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824    2.1257    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    1.9807    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    0.5467    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373   -1.0520    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -0.1138    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.2503   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    0.6262   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -2.4193   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -1.5778   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -2.8541   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -3.2245    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -1.4460    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -2.4037    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.0962   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.1369   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.5830   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -0.9901   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.7158   -3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.8660   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.0160   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -0.9975   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.4204   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    1.7776   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.7586    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458    1.3933   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    3.0151   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    2.3037   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.5415    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469    3.6542    2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.8173    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    2.9611    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.9006    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    0.6115    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.5213    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -1.0535    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.9856    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7697    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -2.1709    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -1.5386    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.4497    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.2578    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -3.3305   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -2.8177   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -2.3016   -1.3992 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
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 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  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  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
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 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-a-Methyl-5-a-cholest-7-en-3-b-ol	Generator
4-Α-methyl-5-α-cholest-7-en-3-β-ol	Generator
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol	HMDB
4-Methylcholest-7-en-3-ol	HMDB
4alpha-Methyl-5alpha-cholest-7-en-3beta-ol	HMDB
Lophenol	HMDB
Methostenol	HMDB
4-Methylcholest-7-en-3-ol, (3beta,4alpha)-isomer	HMDB

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.6801

Monoisotopic Molecular Weight

400.370516158

IUPAC Name

(1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

481-25-4

SMILES

[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])[C@H](C)[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C28H48O/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/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22?,23+,24+,25+,26+,27-,28+/m1/s1

InChI Key

LMYZQUNLYGJIHI-DOQVYVCQSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0011605)
Membrane (HMDB: HMDB0011605)

Source

Exogenous

Exogenous (HMDB: HMDB0011605)

Food

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0011605)

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	3.0e-05 g/L	ALOGPS
logP	7.34	ALOGPS
logP	7.48	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.09 m³·mol⁻¹	ChemAxon
Polarizability	51.94 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]+	199.002	31661259
DarkChem	[M-H]-	201.297	31661259
DeepCCS	[M-2H]-	244.599	30932474
DeepCCS	[M+Na]+	219.705	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	204.2	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	208.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])[C@H](C)[C@@H](O)CC[C@]12C	2726.4	Standard polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])[C@H](C)[C@@H](O)CC[C@]12C	3296.0	Standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])[C@H](C)[C@@H](O)CC[C@]12C	3286.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol,1TMS,isomer #1	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3285.6	Semi standard non polar	33892256
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3514.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0019000000-b3855a576db40116f521	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-3003900000-c96a5b17a00bc37a8b46	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0ldm-6930100000-54c907bb02d027ff3a67	2018-05-25	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 10V, Positive-QTOF	splash10-0f89-0019500000-64e64b40ea3194651304	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 20V, Positive-QTOF	splash10-0m89-3139100000-39856e46d4ab78dd6ff7	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 40V, Positive-QTOF	splash10-0c29-6339000000-06492203c05ed6a86cdd	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 10V, Negative-QTOF	splash10-0002-0009000000-f6492eb67404432e3c04	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 20V, Negative-QTOF	splash10-0002-0009000000-f9d70a523634f6b0b263	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 40V, Negative-QTOF	splash10-0159-1009000000-2cda5b422edc920fed65	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 20V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 40V, Negative-QTOF	splash10-0002-0009000000-a552eca38d290506e1fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 10V, Positive-QTOF	splash10-0ue9-0009500000-6bf6b9dc9d0fac79d65c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 20V, Positive-QTOF	splash10-0pi3-9735200000-27e52b55f97f0f7b8299	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol 40V, Positive-QTOF	splash10-0a4i-8961000000-2191a8194cd396a34128	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50990062

PDB ID

Not Available

ChEBI ID

18378

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..

Enzymes

Enzyme Details

1. 3-keto-steroid reductase

General function:: Involved in oxidoreductase activity
Specific function:: Responsible for the reduction of the keto group on the C-3 of sterols.
Gene Name:: HSD17B7
Uniprot ID:: P56937
Molecular weight:: 38205.77

Showing metabocard for 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol (HMDB0011605)

MOL for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

3D MOL for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

3D SDF for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

3D-SDF for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

PDB for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

3D PDB for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

SMILES for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

INCHI for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

Structure for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

3D Structure for HMDB0011605 (4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes