Hmdb loader

Showing metabocard for Trenbolone acetate (HMDB0259120)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:34:32 UTC
Update Date2021-09-26 23:16:29 UTC
HMDB IDHMDB0259120
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrenbolone acetate
Description1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trenbolone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trenbolone acetate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259120 (Trenbolone acetate)


  Mrv1652309112123342D          

 14 15  0  0  0  0            999 V2000
    4.3448   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -2.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.0680    0.0000 C   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259120 (Trenbolone acetate)

HMDB0259120
     RDKit          3D
Trenbolone acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.4678    0.0251   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.5621    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    1.2127    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.5082    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.0072    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -0.1858    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -1.3458   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.9009    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.6200   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.3177   -0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    0.5196    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.6012    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -0.2975   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.1466   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.0641    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.2783    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    1.6203   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    1.6670    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.3504    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.1098   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -2.2734    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -1.5017   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -1.3875   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.0488    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.8750   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -1.5671   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.4675    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.3531    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.6278    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.2542    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -1.3419   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    0.1103   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358    0.5817   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.1196   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8  4  1  0
 14 10  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0259120 (Trenbolone acetate)


  Mrv1652309112123342D          

 14 15  0  0  0  0            999 V2000
    4.3448   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -2.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.0680    0.0000 C   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259120

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C#CCN1CCCC1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2

> <INCHI_KEY>
JSUAJTLKVREZHV-UHFFFAOYSA-N

> <FORMULA>
C12H20N2

> <MOLECULAR_WEIGHT>
192.306

> <EXACT_MASS>
192.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.755509673998706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.4942529159999993

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.74695208693152

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
61.652600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tremorine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259120 (Trenbolone acetate)

HMDB0259120
     RDKit          3D
Trenbolone acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.4678    0.0251   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.5621    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    1.2127    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.5082    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.0072    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -0.1858    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -1.3458   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.9009    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.6200   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.3177   -0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    0.5196    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.6012    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -0.2975   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.1466   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.0641    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.2783    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    1.6203   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    1.6670    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.3504    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.1098   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -2.2734    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -1.5017   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -1.3875   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.0488    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.8750   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -1.5671   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.4675    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.3531    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.6278    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.2542    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -1.3419   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    0.1103   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358    0.5817   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.1196   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8  4  1  0
 14 10  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END
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PDB for HMDB0259120 (Trenbolone acetate)

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       8.110  -6.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.570  -6.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.094  -5.207   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.340  -4.302   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.586  -5.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.340  -2.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.007  -1.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.673  -1.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.339  -0.452   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.339   1.088   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.093   1.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.569   3.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.109   3.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.585   1.994   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0259120 (Trenbolone acetate)

COMPND    HMDB0259120
HETATM    1  C1  UNL     1      -0.468   0.025  -0.214  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.547   0.562   0.195  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.807   1.213   0.656  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.914   0.508   0.048  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.209   1.007   0.327  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.152  -0.186   0.361  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.283  -1.346  -0.049  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.905  -0.901   0.394  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.666  -0.620  -0.747  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.749   0.318  -0.627  1.00  0.00           N  
HETATM   11  C9  UNL     1      -3.141   0.520   0.721  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.671   0.601   0.649  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.028  -0.298  -0.505  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.840  -0.147  -1.418  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.880   1.064   1.756  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.782   2.278   0.441  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.531   1.620  -0.570  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.318   1.667   1.194  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.536  -0.350   1.375  1.00  0.00           H  
HETATM   20  H6  UNL     1       5.952  -0.110  -0.406  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.605  -2.273   0.494  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.264  -1.502  -1.151  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.119  -1.387  -0.199  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.731  -1.049   1.471  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.573  -0.875  -1.822  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.903  -1.567  -0.205  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.738   1.467   1.143  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.887  -0.353   1.380  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.968   1.628   0.371  1.00  0.00           H  
HETATM   30  H16 UNL     1      -5.137   0.254   1.576  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.204  -1.342  -0.187  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.896   0.110  -1.049  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.036   0.582  -2.251  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.630  -1.120  -1.937  1.00  0.00           H  
CONECT    1    2    2    2    9
CONECT    2    3
CONECT    3    4   15   16
CONECT    4    5    8
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8   23   24
CONECT    9   10   25   26
CONECT   10   11   14
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   33   34
END
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SMILES for HMDB0259120 (Trenbolone acetate)

C(C#CCN1CCCC1)N1CCCC1
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INCHI for HMDB0259120 (Trenbolone acetate)

InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Trenbolone acetic acidGenerator
Chemical FormulaC12H20N2
Average Molecular Weight192.306
Monoisotopic Molecular Weight192.162648652
IUPAC Name1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine
Traditional Nametremorine
CAS Registry NumberNot Available
SMILES
C(C#CCN1CCCC1)N1CCCC1
InChI Identifier
InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2
InChI KeyJSUAJTLKVREZHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • N-alkylpyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.04ALOGPS
logP1.49ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)8.75ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.65 m³·mol⁻¹ChemAxon
Polarizability23.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.5130932474
DeepCCS[M-H]-140.98330932474
DeepCCS[M-2H]-176.62930932474
DeepCCS[M+Na]+151.74930932474
AllCCS[M+H]+144.732859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-149.732859911
AllCCS[M+Na-2H]-150.432859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trenbolone acetateC(C#CCN1CCCC1)N1CCCC12196.7Standard polar33892256
Trenbolone acetateC(C#CCN1CCCC1)N1CCCC11489.8Standard non polar33892256
Trenbolone acetateC(C#CCN1CCCC1)N1CCCC11538.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trenbolone acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01wf-9700000000-a79f78315c0d516161472021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trenbolone acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]