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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:48:38 UTC

Update Date

2021-09-26 22:50:40 UTC

HMDB ID

HMDB0243561

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(17beta)-17-Hydroxyandrostan-3-one

Description

Dihydrotestosterone 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 a significant number of articles have been published on Dihydrotestosterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (17beta)-17-hydroxyandrostan-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (17beta)-17-Hydroxyandrostan-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

HMDB0259489
     RDKit          3D
17-Epi-Dihydrotestosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.3548    2.0527   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.6010    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.3484    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.3473    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.5018    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.4962   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.8754   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.0517    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.9204    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0468   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -0.0276   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605   -0.2789   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    1.3787   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.3705   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.4384    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.0845    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.2568   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.4604   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.3306   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1105   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.3252    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.2488   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.7179    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    2.4484   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.6669    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0629    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.5142    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.2539    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.5331   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.3750   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -2.1943    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.5633   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -2.3245    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -2.9614    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.0333    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.8201   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -2.0293   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.8338    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.9610   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    2.3910   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.0898   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    0.4959    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.0100    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    2.1187    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.3575   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.4208   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.5456   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.0014    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -1.5820   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.6878   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    1.0074    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END

2901
  Mrv0541 02231216322D          

 21 24  0  0  0  0            999 V2000
    1.1883    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    1.9527    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243561

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3

> <INCHI_KEY>
NVKAWKQGWWIWPM-UHFFFAOYSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17381436111259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anabolex

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259489
     RDKit          3D
17-Epi-Dihydrotestosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.3548    2.0527   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.6010    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.3484    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.3473    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.5018    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.4962   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.8754   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.0517    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.9204    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0468   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -0.0276   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605   -0.2789   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    1.3787   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.3705   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.4384    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.0845    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.2568   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.4604   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.3306   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1105   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.3252    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.2488   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.7179    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    2.4484   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.6669    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0629    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.5142    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.2539    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.5331   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.3750   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -2.1943    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.5633   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -2.3245    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -2.9614    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.0333    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.8201   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -2.0293   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.8338    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.9610   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    2.3910   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.0898   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    0.4959    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.0100    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    2.1187    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.3575   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.4208   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.5456   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.0014    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -1.5820   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.6878   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    1.0074    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2901                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.218   3.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.328   1.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.994   2.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.340   1.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.340   0.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.994  -0.606   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.994  -2.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.340  -2.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.673  -2.146   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.007  -2.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.341  -2.146   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.674  -2.916   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.341  -0.606   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.007   0.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.673  -0.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.673   0.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.328   0.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.793  -0.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.698   0.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.793   2.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.268   3.645   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9   16                                             
CONECT   16   15                                                            
CONECT   17    6    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0243561
HETATM    1  C1  UNL     1       3.083  -2.108  -0.500  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.533  -0.797   0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.789  -1.056   1.321  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.309  -1.231   1.160  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.208  -0.037   0.340  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.342  -0.233  -1.026  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.244   0.608  -2.091  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.514   1.326  -1.662  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.347   0.349  -0.910  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.721   0.929  -0.656  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.458  -0.057   0.172  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.634   0.141   0.389  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.807  -1.241   0.722  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.364  -1.101   1.041  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.687   0.092   0.428  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.051   1.294   1.311  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.832  -0.041  -0.983  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.270   1.369  -0.820  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.771   1.201  -0.545  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.763   0.048   0.432  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.599   0.616   1.709  1.00  0.00           O  
HETATM   22  H1  UNL     1       3.828  -1.861  -1.310  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.539  -2.723   0.284  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.228  -2.595  -1.012  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.185  -2.002   1.779  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.942  -0.278   2.112  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.157  -1.263   2.144  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.167  -2.184   0.570  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.278   0.858   0.828  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.178  -1.319  -1.295  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.551  -0.015  -2.982  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.423   1.386  -2.507  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.058   1.623  -2.601  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.235   2.230  -1.124  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.476  -0.557  -1.506  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.198   1.043  -1.670  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.701   1.932  -0.219  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.987  -2.097   0.018  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.373  -1.547   1.651  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.859  -2.059   0.765  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.244  -1.025   2.150  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.043   1.204   1.748  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.320   1.315   2.166  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.954   2.242   0.785  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.223  -0.398  -1.981  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.205   1.991  -1.725  1.00  0.00           H  
HETATM   47  H26 UNL     1       1.856   1.891   0.040  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.237   0.926  -1.512  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.156   2.135  -0.117  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.692  -0.514   0.351  1.00  0.00           H  
HETATM   51  H30 UNL     1       3.761   1.587   1.706  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   17   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   15   29
CONECT    6    7   17   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   15   35
CONECT   10   11   36   37
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   42   43   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   50
CONECT   21   51
END

HMDB0259489
     RDKit          3D
17-Epi-Dihydrotestosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.3548    2.0527   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.6010    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.3484    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.3473    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.5018    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.4962   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.8754   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.0517    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.9204    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0468   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -0.0276   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605   -0.2789   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    1.3787   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.3705   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.4384    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.0845    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.2568   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.4604   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.3306   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1105   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    0.3252    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.2488   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.7179    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    2.4484   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.6669    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0629    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.5142    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.2539    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.5331   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.3750   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -2.1943    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.5633   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -2.3245    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -2.9614    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.0333    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.8201   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -2.0293   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.8338    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.9610   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    2.3910   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.0898   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    0.4959    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.0100    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    2.1187    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.3575   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.4208   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.5456   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.0014    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -1.5820   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.6878   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    1.0074    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17 beta Hydroxy 5 beta androstan 3 one	MeSH
17 beta-Hydroxy-5 beta-androstan-3-one	MeSH
17beta Hydroxy 5alpha androstan 3 one	MeSH
17beta-Hydroxy-5alpha-androstan-3-one	MeSH
5 alpha DHT	MeSH
5 alpha Dihydrotestosterone	MeSH
5 alpha-Dihydrotestosterone	MeSH
5 beta Dihydrotestosterone	MeSH
5 beta-Dihydrotestosterone	MeSH
5-alpha Dihydrotestosterone	MeSH
5-alpha-DHT	MeSH
Andractim	MeSH
Androstanolone	MeSH
Berenguer infale brand OF androstanolone	MeSH
Besins iscovesco brand OF androstanolone	MeSH
Besins-iscovesco brand OF androstanolone	MeSH
Cuxson brand OF androstanolone	MeSH
Dihydroepitestosterone	MeSH
Dihydrotestosterone	MeSH
Dihydrotestosterone, 5-alpha	MeSH
Gelovit	MeSH
Stanolone	MeSH
beta-Hydroxy-5 beta-androstan-3-one, 17	MeSH
Anaprotin	MeSH

Chemical Formula

C₁₉H₃₀O₂

Average Molecular Weight

290.4403

Monoisotopic Molecular Weight

290.224580204

IUPAC Name

14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

Traditional Name

anabolex

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O

InChI Identifier

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3

InChI Key

NVKAWKQGWWIWPM-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-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (17-BETA-HYDROXYANDROSTAN-3-ONE )

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	3.37	ALOGPS
logP	3.41	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.88	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	83.6 m³·mol⁻¹	ChemAxon
Polarizability	34.17 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]-	202.841	30932474
DeepCCS	[M+Na]+	178.406	30932474
AllCCS	[M+H]+	175.9	32859911
AllCCS	[M+H-H2O]+	172.8	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(17beta)-17-Hydroxyandrostan-3-one	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O	2523.3	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O	2523.5	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O	2598.8	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O	2598.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2686.5	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2537.8	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2855.1	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #2	CC12CCC3C(CCC4CC(O[Si](C)(C)C)=CCC43C)C1CCC2O	2638.7	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #2	CC12CCC3C(CCC4CC(O[Si](C)(C)C)=CCC43C)C1CCC2O	2494.8	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #2	CC12CCC3C(CCC4CC(O[Si](C)(C)C)=CCC43C)C1CCC2O	2956.7	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #3	CC12CCC3C(CCC4C=C(O[Si](C)(C)C)CCC43C)C1CCC2O	2645.5	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #3	CC12CCC3C(CCC4C=C(O[Si](C)(C)C)CCC43C)C1CCC2O	2499.0	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TMS,isomer #3	CC12CCC3C(CCC4C=C(O[Si](C)(C)C)CCC43C)C1CCC2O	2949.7	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2689.2	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2567.9	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2931.1	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2672.2	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2558.1	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2934.3	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	2931.1	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	2837.5	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3030.4	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2O	2884.9	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2O	2716.8	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2O	3128.5	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #3	CC12CCC3C(CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	2884.5	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #3	CC12CCC3C(CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	2735.0	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,1TBDMS,isomer #3	CC12CCC3C(CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3121.6	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3167.0	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3058.2	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)=CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3185.7	Standard polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3151.7	Semi standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3003.8	Standard non polar	33892256
(17beta)-17-Hydroxyandrostan-3-one,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)CC1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3187.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gj-0390000000-acf57a72c5547769850c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17beta)-17-Hydroxyandrostan-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 - (17beta)-17-Hydroxyandrostan-3-one 10V, Positive-QTOF	splash10-006x-0090000000-9354367d97bfb30e8235	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one 20V, Positive-QTOF	splash10-0ab9-0590000000-0192655609197cc1ab64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one 40V, Positive-QTOF	splash10-054p-4900000000-4c2f0d1e93b055c42739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one 10V, Negative-QTOF	splash10-000i-0090000000-c8c452fd99c6bb4f3631	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one 20V, Negative-QTOF	splash10-000i-0090000000-c8c452fd99c6bb4f3631	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17beta)-17-Hydroxyandrostan-3-one 40V, Negative-QTOF	splash10-000i-0090000000-1832e2258a56eafcf6d7	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

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydrotestosterone

METLIN ID

Not Available

PubChem Compound

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 (17beta)-17-Hydroxyandrostan-3-one (HMDB0243561)

MOL for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

3D MOL for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

3D SDF for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

3D-SDF for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

PDB for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

3D PDB for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

SMILES for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

INCHI for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

Structure for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

3D Structure for HMDB0243561 ((17beta)-17-Hydroxyandrostan-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra