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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:03:20 UTC

Update Date

2021-09-26 23:08:48 UTC

HMDB ID

HMDB0254669

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyltrienolone

Description

Methyltrienolone belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review a significant number of articles have been published on Methyltrienolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyltrienolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyltrienolone 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

HMDB0257586
     RDKit          3D
(8S,13S,14R,17S)-17-Hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclop...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.3931    0.0604   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.7299   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.7860   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.2321    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -0.6264    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.5154    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.2312    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.5342    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2354    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.3275    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.4863    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    0.5809   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    1.2254   -0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.0931   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.2315   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.2540   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.2106   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.1435   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.1067   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    0.1320   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.5362    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.6154   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.9025   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1163   -0.9570    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -2.3329    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.2533    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.3929    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.5237    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.2489    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.5629    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9396   -0.3271    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.2459    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.5445    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.1896   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -1.1904   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.2249   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5538   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.1228   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.0577   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.5731    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    2.0456   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    2.1323    0.4464 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
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  6  7  1  0
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 21 43  1  0
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 21 45  1  0
M  END

  Mrv1652309112116032D          

 21 24  0  0  0  0            999 V2000
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  9 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254669

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3

> <INCHI_KEY>
CCCIJQPRIXGQOE-UHFFFAOYSA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93146733312989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.534793883333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.903393329393378

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5336483014358876

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.29289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257586
     RDKit          3D
(8S,13S,14R,17S)-17-Hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclop...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.3931    0.0604   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.7299   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.7860   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.2321    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -0.6264    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.5154    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.2312    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.5342    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2354    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.3275    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.4863    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    0.5809   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    1.2254   -0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.0931   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.2315   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.2540   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.2106   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.1435   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.1067   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    0.1320   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.5362    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.6154   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.9025   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417    0.3974    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -1.4591   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163   -0.9570    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -2.3329    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.2533    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.3929    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.5237    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.2489    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.5629    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -0.5471    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.3271    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.2459    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.5445    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.1896   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -1.1904   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.2249   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5538   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.1228   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.0577   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.5731    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    2.0456   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    2.1323    0.4464 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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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 14 15  1  0
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 16 17  2  0
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 20  2  1  0
 20  6  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
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  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    2    7   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    5    9                                                  
CONECT   20    6                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0254669
HETATM    1  C1  UNL     1      -4.098   1.025  -0.386  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.182  -0.141  -0.539  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.437  -0.859  -1.708  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.328  -1.151   0.608  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.940  -1.706   0.864  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.149  -1.185  -0.299  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.311  -1.251  -0.193  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.851  -1.710   1.119  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.347  -1.630   1.218  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.877  -0.349   0.670  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.050   0.054   1.147  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.621   1.302   0.649  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.478   1.933   1.318  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.174   1.800  -0.645  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.699   1.646  -0.900  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.140   0.403  -0.324  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.952  -0.016  -0.711  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.175   0.749  -1.698  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.138   0.867  -1.559  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.722   0.210  -0.403  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.575   0.985   0.882  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.818   1.004  -1.243  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.591   2.014  -0.460  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.677   0.905   0.551  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.007  -0.482  -2.493  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.007  -1.990   0.288  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.790  -0.706   1.494  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.995  -2.812   0.887  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.590  -1.264   1.801  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.558  -1.727  -1.205  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.652  -2.048  -0.931  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.559  -2.750   1.364  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.435  -1.071   1.924  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.819  -2.444   0.631  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.676  -1.749   2.268  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.572  -0.542   1.899  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.711   1.230  -1.443  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.419   2.868  -0.733  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.591   1.690  -2.010  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.202   2.540  -0.450  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.729   1.218  -2.534  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.719   1.432  -2.290  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.569   1.012   1.289  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.275   0.650   1.650  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.871   2.046   0.637  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   20
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   20   30
CONECT    7    8   17   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   16
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   17
CONECT   17   18
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21
CONECT   21   43   44   45
END

HMDB0257586
     RDKit          3D
(8S,13S,14R,17S)-17-Hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclop...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.3931    0.0604   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.7299   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.7860   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.2321    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -0.6264    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.5154    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.2312    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.5342    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2354    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.3275    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.4863    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    0.5809   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    1.2254   -0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.0931   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.2315   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.2540   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.2106   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.1435   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.1067   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    0.1320   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.5362    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.6154   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.9025   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417    0.3974    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -1.4591   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163   -0.9570    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -2.3329    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.2533    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.3929    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.5237    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.2489    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.5629    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -0.5471    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.3271    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.2459    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.5445    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.1896   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -1.1904   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.2249   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5538   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.1228   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.0577   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.5731    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    2.0456   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    2.1323    0.4464 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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 20  6  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₂

Average Molecular Weight

284.399

Monoisotopic Molecular Weight

284.177630013

IUPAC Name

14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

Traditional Name

14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

CAS Registry Number

Not Available

SMILES

CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C

InChI Identifier

InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3

InChI Key

CCCIJQPRIXGQOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-oxosteroid
Hydroxysteroid
17-hydroxysteroid
Oxosteroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.11	ALOGPS
logP	2.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	18.9	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.29 m³·mol⁻¹	ChemAxon
Polarizability	32.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]-	202.256	30932474
DeepCCS	[M+Na]+	177.483	30932474
AllCCS	[M+H]+	171.3	32859911
AllCCS	[M+H-H2O]+	167.9	32859911
AllCCS	[M+NH4]+	174.4	32859911
AllCCS	[M+Na]+	175.3	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyltrienolone,2TMS,isomer #1	CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	2805.0	Semi standard non polar	33892256
Methyltrienolone,2TMS,isomer #1	CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	2781.1	Standard non polar	33892256
Methyltrienolone,2TMS,isomer #1	CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3C=CC21C	3016.8	Standard polar	33892256
Methyltrienolone,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	2972.6	Semi standard non polar	33892256
Methyltrienolone,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	3017.8	Standard non polar	33892256
Methyltrienolone,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	3101.6	Standard polar	33892256
Methyltrienolone,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3286.0	Semi standard non polar	33892256
Methyltrienolone,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3313.0	Standard non polar	33892256
Methyltrienolone,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3C=CC21C	3238.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltrienolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0929-0190000000-dab2f8f0976f33d155bb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltrienolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltrienolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltrienolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltrienolone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltrienolone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Methyltrienolone 10V, Positive-QTOF	splash10-014i-0090000000-628bde457bdd198f4850	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltrienolone 20V, Positive-QTOF	splash10-00kp-3290000000-2f78175a28d76bc5e1d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltrienolone 40V, Positive-QTOF	splash10-00di-3920000000-50f2a30ba98023140312	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltrienolone 10V, Negative-QTOF	splash10-001i-0090000000-88e0917a0373fe627050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltrienolone 20V, Negative-QTOF	splash10-001i-0090000000-8134e2a914eb86d31693	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltrienolone 40V, Negative-QTOF	splash10-0159-3890000000-4aa0d7ff1cba8c43816e	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

4299804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metribolone

METLIN ID

Not Available

PubChem Compound

5125276

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 Methyltrienolone (HMDB0254669)

MOL for HMDB0254669 (Methyltrienolone)

3D MOL for HMDB0254669 (Methyltrienolone)

3D SDF for HMDB0254669 (Methyltrienolone)

3D-SDF for HMDB0254669 (Methyltrienolone)

PDB for HMDB0254669 (Methyltrienolone)

3D PDB for HMDB0254669 (Methyltrienolone)

SMILES for HMDB0254669 (Methyltrienolone)

INCHI for HMDB0254669 (Methyltrienolone)

Structure for HMDB0254669 (Methyltrienolone)

3D Structure for HMDB0254669 (Methyltrienolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra