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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:51:14 UTC

Update Date

2021-09-26 22:52:38 UTC

HMDB ID

HMDB0244713

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,7beta-Dimethyl-4-azacholestan-3-one

Description

4,7beta-Dimethyl-4-azacholestan-3-one belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 4,7beta-Dimethyl-4-azacholestan-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7beta-dimethyl-4-azacholestan-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,7beta-Dimethyl-4-azacholestan-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102123512D          

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M  END

HMDB0249956
     RDKit          3D
(1R,4S,9Ar,11aR)-4,6,9a,11a-tetramethyl-1-(6-methylheptan-2-yl)-2,3,3a,3b,4,5...
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102123512D          

 30 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0244713

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3C(C)CC4N(C)C(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3

> <INCHI_KEY>
XUTZDXHKQDPUMA-UHFFFAOYSA-N

> <FORMULA>
C28H49NO

> <MOLECULAR_WEIGHT>
415.706

> <EXACT_MASS>
415.381415202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.3158606564754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,9,15-tetramethyl-14-(6-methylheptan-2-yl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
6.976846696000003

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6857590250001769

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
126.43439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,9,15-tetramethyl-14-(6-methylheptan-2-yl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249956
     RDKit          3D
(1R,4S,9Ar,11aR)-4,6,9a,11a-tetramethyl-1-(6-methylheptan-2-yl)-2,3,3a,3b,4,5...
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.8292    2.1493    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    2.1078   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    3.3535   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    0.8656   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3893   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.3852   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.6551   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -2.7762   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -1.9734   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -3.3616   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -3.1903   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.7702   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -1.1706   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -1.5053    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.7136    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -0.4251    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.6545    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.8763    1.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    1.9044    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    3.0882    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    4.0756    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    3.0896   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    2.2976   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.8703   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.1127   -1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.3045   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.9281    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.3162   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.1083    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.2340    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.1685    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    2.5543    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.8390    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    2.2357   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    3.6178   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    3.2139    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    4.1710    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    0.9465   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    0.7430    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -1.2917   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.4954    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.5461   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -0.4463   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.6253   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -2.3389   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -3.5947   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -3.1370   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -2.0932    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -4.0751    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -3.7855   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -3.4687    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -3.8646   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7488   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.5433   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.9021    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -3.2258   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -3.4368    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -2.3708    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -0.9047    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.0040    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    0.4404    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    2.8275    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    1.9662    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    1.0641    3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270    2.6072   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    4.1074   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    2.8842   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    2.3395   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -0.1062   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.7657   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    0.7925   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    0.3700   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    2.0136   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.8549    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.4950   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.8850    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.9966    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.2666    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.5400    2.1843 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  1  0
 14 15  1  0
 14 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
 24 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 13  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
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 11 51  1  0
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 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
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 23 68  1  0
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 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.788   8.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.264   7.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.770   6.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.246   5.288   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.216   4.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.692   2.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.198   2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.228   3.503   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.735   3.183   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -7.752   4.968   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -8.783   6.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.709   4.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.233   5.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.727   6.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.957   7.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.549   7.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.710   5.731   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.697   5.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.172   3.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.679   3.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.448   4.074   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.044   3.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.378   5.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.711   4.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.045   5.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.379   4.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.712   5.731   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.379   3.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.185   2.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   12   30                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   20                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19   21                                             
CONECT   19   18   20                                                       
CONECT   20   19   12                                                       
CONECT   21   18                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    5                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0244713
HETATM    1  C1  UNL     1       7.074   2.250  -0.377  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.967   0.758  -0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.135   0.182   0.357  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.636   0.309   0.326  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.544   0.900  -0.454  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.121   0.720  -0.081  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.642  -0.649  -0.056  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.368  -1.431   1.019  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.207  -0.937   0.067  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.080  -2.444   0.005  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.419  -2.573   0.190  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.872  -1.523  -0.834  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.227  -1.124  -0.520  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.794  -1.566   0.823  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.361  -0.764   1.987  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.300  -1.440   0.711  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.808  -0.156   0.207  1.00  0.00           C  
HETATM   18  N1  UNL     1      -5.125   0.824   1.252  1.00  0.00           N  
HETATM   19  C18 UNL     1      -6.004   0.370   2.314  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.634   2.135   1.271  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.554   2.807   2.319  1.00  0.00           O  
HETATM   22  C20 UNL     1      -4.175   2.800   0.007  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.461   1.886  -1.148  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.018   0.473  -0.917  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.380  -0.308  -2.189  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.574   0.336  -0.584  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.633   0.956  -1.575  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.298   0.907  -0.802  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.230  -0.503  -0.948  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.842  -0.522  -2.363  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.111   2.618  -0.253  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.466   2.667   0.464  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.620   2.650  -1.308  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.975   0.398  -1.413  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.970  -0.091  -0.353  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.901  -0.763   0.903  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.547   0.875   1.124  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.781   0.630   1.353  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.677  -0.795   0.148  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.800   2.025  -0.525  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.717   0.600  -1.546  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.558   1.420  -0.747  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.970   1.179   0.951  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.992  -1.144  -1.026  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.620  -1.832   1.786  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.958  -2.268   0.685  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.988  -0.785   1.694  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.853  -0.622   1.076  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.648  -3.028   0.699  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.264  -2.746  -1.077  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.628  -2.320   1.218  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.803  -3.569  -0.045  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.826  -2.122  -1.798  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.926  -1.631  -1.263  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.610  -2.676   0.935  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.145  -0.079   2.392  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.451  -0.180   1.899  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.182  -1.485   2.841  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.658  -2.290   0.074  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.705  -1.621   1.726  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.825  -0.368  -0.251  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.420   0.234   3.254  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.486  -0.599   2.084  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.798   1.116   2.546  1.00  0.00           H  
HETATM   65  H35 UNL     1      -3.140   3.138   0.058  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.831   3.703  -0.110  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.914   2.259  -2.062  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.527   1.878  -1.415  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.486  -0.405  -2.846  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.140   0.241  -2.788  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.831  -1.292  -1.939  1.00  0.00           H  
HETATM   72  H42 UNL     1      -2.412   0.869   0.378  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.881   1.990  -1.850  1.00  0.00           H  
HETATM   74  H44 UNL     1      -1.601   0.339  -2.471  1.00  0.00           H  
HETATM   75  H45 UNL     1       0.300   1.672  -1.327  1.00  0.00           H  
HETATM   76  H46 UNL     1      -0.418   1.189   0.241  1.00  0.00           H  
HETATM   77  H47 UNL     1      -0.020  -0.814  -3.033  1.00  0.00           H  
HETATM   78  H48 UNL     1       1.153   0.470  -2.687  1.00  0.00           H  
HETATM   79  H49 UNL     1       1.584  -1.309  -2.485  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   26   54
CONECT   14   15   16   55
CONECT   15   56   57   58
CONECT   16   17   59   60
CONECT   17   18   24   61
CONECT   18   19   20
CONECT   19   62   63   64
CONECT   20   21   21   22
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   26
CONECT   25   69   70   71
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30
CONECT   30   77   78   79
END

HMDB0249956
     RDKit          3D
(1R,4S,9Ar,11aR)-4,6,9a,11a-tetramethyl-1-(6-methylheptan-2-yl)-2,3,3a,3b,4,5...
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.8292    2.1493    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    2.1078   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    3.3535   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    0.8656   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3893   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.3852   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.6551   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -2.7762   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -1.9734   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -3.3616   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -3.1903   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.7702   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -1.1706   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -1.5053    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -2.7136    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -0.4251    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.6545    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.8763    1.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    1.9044    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    3.0882    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    4.0756    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    3.0896   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    2.2976   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.8703   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.1127   -1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.3045   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.9281    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.3162   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.1083    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.2340    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.1685    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    2.5543    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.8390    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    2.2357   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    3.6178   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    3.2139    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    4.1710    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    0.9465   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    0.7430    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -1.2917   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.4954    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.5461   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -0.4463   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.6253   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -2.3389   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -3.5947   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -3.1370   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -2.0932    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -4.0751    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -3.7855   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -3.4687    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -3.8646   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7488   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.5433   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.9021    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -3.2258   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -3.4368    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -2.3708    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -0.9047    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.0040    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    0.4404    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    2.8275    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    1.9662    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    1.0641    3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270    2.6072   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    4.1074   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    2.8842   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    2.3395   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -0.1062   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.7657   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    0.7925   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    0.3700   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    2.0136   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.8549    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.4950   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.8850    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.9966    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -2.2666    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.5400    2.1843 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
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  1 31  1  0
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 30 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,7b-Dimethyl-4-azacholestan-3-one	Generator
4,7Β-dimethyl-4-azacholestan-3-one	Generator

Chemical Formula

C₂₈H₄₉NO

Average Molecular Weight

415.706

Monoisotopic Molecular Weight

415.381415202

IUPAC Name

2,6,9,15-tetramethyl-14-(6-methylheptan-2-yl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

Traditional Name

2,6,9,15-tetramethyl-14-(6-methylheptan-2-yl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3C(C)CC4N(C)C(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3

InChI Key

XUTZDXHKQDPUMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-oxo-4-azasteroid
Oxosteroid
3-oxosteroid
Azasteroid
4-azasteroid
Quinolidine
Piperidinone
Delta-lactam
Piperidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.97	ALOGPS
logP	6.98	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.43 m³·mol⁻¹	ChemAxon
Polarizability	53.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	242.424	30932474
DeepCCS	[M+Na]+	217.932	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	207.4	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-2219200000-2ba2fde6863655c25799	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-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 - 4,7beta-Dimethyl-4-azacholestan-3-one 10V, Positive-QTOF	splash10-014i-0001900000-babfe612635935dcc5db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one 20V, Positive-QTOF	splash10-0006-9505200000-2f611e95c1dc8540ba78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one 40V, Positive-QTOF	splash10-0a4l-9332000000-0a24c4d7afeb433409a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one 10V, Negative-QTOF	splash10-03di-0000900000-307c79f9ed9f2dab8734	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one 20V, Negative-QTOF	splash10-03di-0000900000-e51e91947c6af13c63cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7beta-Dimethyl-4-azacholestan-3-one 40V, Negative-QTOF	splash10-03di-0009500000-4e7cce84a9ea17d4c4bc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

154966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178013

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4,7beta-Dimethyl-4-azacholestan-3-one (HMDB0244713)

MOL for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

3D MOL for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

3D SDF for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

3D-SDF for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

PDB for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

3D PDB for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

SMILES for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

INCHI for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

Structure for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

3D Structure for HMDB0244713 (4,7beta-Dimethyl-4-azacholestan-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra