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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 21:11:21 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0006046

Secondary Accession Numbers

HMDB06046

Metabolite Identification

Common Name

5a-Androst-3-en-17-one

Description

5a-Androst-3-en-17-one is a urinary metabolite of 4-hydroxyandrostenedione. 4-hydroxyandrostenedione (Formestane) is a second generation, irreversible aromatase inhibitor and commonly used as anti breast cancer medication for postmenopausal women. 4-hydroxyandrostenedione is a prohibited substance in sports by the World Anti-Doping Agency, and there is a considerable increase of structurally related steroids with anabolic effects offered via the internet. (PMID: 17207827 , 17260133 , 17616252 ).

Structure

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

HMDB0006046
     RDKit          3D
5a-Androst-3-en-17-one
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.5702    1.6347   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.6067    0.6430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6942    1.0391    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.9026    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.1484    0.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5942   -0.4122   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1025   -1.4616   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -1.7076   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.1391   -0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5884   -1.0133   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.1565   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.7436    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    0.5529    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    0.1441    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6890    1.2030   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.7199    0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9660   -1.1778   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.7290   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.1823    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    0.4876    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    2.2515   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.3321   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.2150   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.5344    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    2.1338    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.7116    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.8785    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.1112    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.5765   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.2360   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.4265   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -1.3127   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -2.8031   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.8750    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.6690   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.0794   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.8175    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    0.5516    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.5308    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.1672    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.5249   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    2.1214   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.8597   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.3746    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.8069   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -2.2911   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.5870    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -0.1309   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 14  5  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END


  Mrv0541 02231220322D          

 24 27  0  0  1  0            999 V2000
    9.2937   -9.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -9.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871  -10.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -8.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -9.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -9.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645  -10.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935  -10.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -9.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071   -8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -7.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -9.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4079   -9.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1225   -8.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6935   -8.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9071   -7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -9.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1225   -7.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1620   -6.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 23  1  0  0  0  0
 18  4  1  1  0  0  0
 17  3  1  6  0  0  0
 20  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006046

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
RJWNCDOWHNLVPF-HKQXQEGQSA-N

> <FORMULA>
C19H28O

> <MOLECULAR_WEIGHT>
272.425

> <EXACT_MASS>
272.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98138826515703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-en-14-one

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.792081407000001

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.961715400149217

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475645568541136

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.25599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-en-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006046
     RDKit          3D
5a-Androst-3-en-17-one
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.5702    1.6347   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.6067    0.6430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6942    1.0391    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.9026    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.1484    0.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5942   -0.4122   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1025   -1.4616   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -1.7076   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.1391   -0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5884   -1.0133   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.1565   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.7436    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    0.5529    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    0.1441    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6890    1.2030   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.7199    0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9660   -1.1778   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.7290   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.1823    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    0.4876    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    2.2515   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.3321   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.2150   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.5344    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    2.1338    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.7116    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.8785    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.1112    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.5765   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.2360   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.4265   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -1.3127   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -2.8031   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.8750    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.6690   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.0794   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.8175    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    0.5516    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.5308    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.1672    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.5249   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    2.1214   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.8597   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.3746    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.8069   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -2.2911   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.5870    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -0.1309   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 14  5  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  H   UNK     0      17.348 -17.868   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      14.435 -17.627   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      13.229 -20.187   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      15.660 -15.883   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      13.027 -15.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.113 -13.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.360 -18.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.360 -17.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.694 -19.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.361 -19.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.695 -18.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.493 -16.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.398 -15.548   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.361 -14.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.694 -16.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.695 -14.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.027 -18.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.695 -17.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.029 -16.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.361 -16.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.493 -14.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.027 -17.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.029 -14.778   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.969 -12.838   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7    8    9                                                       
CONECT    8    7   15                                                       
CONECT    9    7   17                                                       
CONECT   10   17   11                                                       
CONECT   11   10   18                                                       
CONECT   12   19   13                                                       
CONECT   13   12   21                                                       
CONECT   14   16   20                                                       
CONECT   15    8   22                                                       
CONECT   16   14   23                                                       
CONECT   17    9   10   22    3                                             
CONECT   18   11   19   20    4                                             
CONECT   19   12   18   23    1                                             
CONECT   20   14   18   22    2                                             
CONECT   21   13   24   23                                                  
CONECT   22    5   15   17   20                                             
CONECT   23    6   16   19   21                                             
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0006046
HETATM    1  C1  UNL     1      -2.570   1.635  -0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.503   0.607   0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.694   1.039   1.805  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.227   0.903   1.672  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.286  -0.148   0.783  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.594  -0.412  -0.425  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.102  -1.462  -1.323  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.341  -1.708  -1.407  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.187  -1.139  -0.310  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.588  -1.013  -0.766  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.395  -0.156  -0.232  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.984   0.744   0.852  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.605   0.553   1.375  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.670   0.144   0.253  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.689   1.203  -0.797  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.936  -0.720   0.143  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.966  -1.178  -0.802  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.274  -0.729  -0.142  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.881   0.182   0.964  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.560   0.488   1.902  1.00  0.00           O  
HETATM   21  H1  UNL     1      -3.494   2.252  -0.244  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.730   2.332  -0.402  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.704   1.215  -1.450  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.094   0.534   2.722  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.917   2.134   1.976  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.186   0.712   2.708  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.264   1.878   1.380  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.355  -1.111   1.335  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.666   0.576  -0.960  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.484  -1.236  -2.365  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.634  -2.426  -1.066  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.769  -1.313  -2.377  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.559  -2.803  -1.445  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.212  -1.875   0.548  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.932  -1.669  -1.575  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.424  -0.079  -0.583  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.201   1.817   0.581  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.702   0.552   1.703  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.273   1.531   1.818  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.598  -0.167   2.214  1.00  0.00           H  
HETATM   41  H21 UNL     1       2.739   1.525  -0.946  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.147   2.121  -0.446  1.00  0.00           H  
HETATM   43  H23 UNL     1       1.317   0.860  -1.783  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.856  -1.375   1.025  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.866  -0.807  -1.824  1.00  0.00           H  
HETATM   46  H26 UNL     1      -2.988  -2.291  -0.818  1.00  0.00           H  
HETATM   47  H27 UNL     1      -4.870  -1.587   0.204  1.00  0.00           H  
HETATM   48  H28 UNL     1      -4.812  -0.131  -0.901  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   16   19
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   14   28
CONECT    6    7   16   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   14   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15
CONECT   15   41   42   43
CONECT   16   17   44
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   20   20
END

HMDB0006046
     RDKit          3D
5a-Androst-3-en-17-one
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.5702    1.6347   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.6067    0.6430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6942    1.0391    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.9026    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.1484    0.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5942   -0.4122   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1025   -1.4616   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -1.7076   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.1391   -0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5884   -1.0133   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.1565   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.7436    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    0.5529    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    0.1441    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6890    1.2030   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.7199    0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9660   -1.1778   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.7290   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.1823    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    0.4876    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    2.2515   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.3321   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.2150   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.5344    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    2.1338    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.7116    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.8785    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.1112    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.5765   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.2360   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.4265   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -1.3127   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -2.8031   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.8750    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.6690   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.0794   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.8175    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    0.5516    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.5308    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.1672    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.5249   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    2.1214   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.8597   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.3746    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.8069   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -2.2911   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.5870    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -0.1309   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  2  1  0
 19  2  1  0
 14  5  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5alpha-Androst-3-en-17-one	MeSH
Androst-3-en-17-one	MeSH
(5a)-Androst-3-en-17-one	HMDB, Generator
(5Α)-androst-3-en-17-one	Generator

Chemical Formula

C₁₉H₂₈O

Average Molecular Weight

272.425

Monoisotopic Molecular Weight

272.214015518

IUPAC Name

(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-en-14-one

Traditional Name

(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-en-14-one

CAS Registry Number

14935-81-0

SMILES

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

InChI Identifier

InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

InChI Key

RJWNCDOWHNLVPF-HKQXQEGQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Oxosteroid
17-oxosteroid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

17-oxo steroid (CHEBI:86393 )
androstanoid (CHEBI:86393 )
C19 steroids (androgens) and derivatives (LMST02020094 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006046)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0006046)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006046)

Source

Endogenous

Endogenous (HMDB: HMDB0006046)

Animal

Animal (HMDB: HMDB0006046)

Exogenous

Food

Food (HMDB: HMDB0006046)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0006046)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006046)

Molecular messenger

Hormone (HMDB: HMDB0006046)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006046)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.79	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.26 m³·mol⁻¹	ChemAxon
Polarizability	32.98 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
DarkChem	[M+H]+	167.145	31661259
DarkChem	[M-H]-	161.037	31661259
DeepCCS	[M-2H]-	207.129	30932474
DeepCCS	[M+Na]+	181.863	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	166.7	32859911
AllCCS	[M+NH4]+	172.9	32859911
AllCCS	[M+Na]+	173.8	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	177.1	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.91 minutes	32390414
Predicted by Siyang on May 30, 2022	20.9462 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2835.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	662.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	336.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	835.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	799.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1769.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	530.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1601.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	439.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	598.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a-Androst-3-en-17-one	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C=CCC[C@]12C	2466.5	Standard polar	33892256
5a-Androst-3-en-17-one	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C=CCC[C@]12C	2487.8	Standard non polar	33892256
5a-Androst-3-en-17-one	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C=CCC[C@]12C	2320.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a-Androst-3-en-17-one,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2382.2	Semi standard non polar	33892256
5a-Androst-3-en-17-one,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2256.9	Standard non polar	33892256
5a-Androst-3-en-17-one,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2692.4	Standard polar	33892256
5a-Androst-3-en-17-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C	2642.4	Semi standard non polar	33892256
5a-Androst-3-en-17-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C	2384.7	Standard non polar	33892256
5a-Androst-3-en-17-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C	2857.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Androst-3-en-17-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1390000000-3f83f08e47c20e788095	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Androst-3-en-17-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 - 5a-Androst-3-en-17-one 10V, Positive-QTOF	splash10-00di-0090000000-f28e50cea6f4382b596e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 20V, Positive-QTOF	splash10-05i1-1390000000-f3b141d03d8e4e3f80cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 40V, Positive-QTOF	splash10-0f6t-6790000000-d8f1ceed76ed119bf73e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 10V, Negative-QTOF	splash10-00di-0090000000-6c5177fa2292f20f7c6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 20V, Negative-QTOF	splash10-00di-0090000000-72ab53712e44c1fe2c62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 40V, Negative-QTOF	splash10-0006-2090000000-da2db942bb539e03fc9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 10V, Positive-QTOF	splash10-00di-0090000000-6fe1b813dd671714ca0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 20V, Positive-QTOF	splash10-0592-1950000000-ae1976f958decb6d8ace	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 40V, Positive-QTOF	splash10-0a4j-3900000000-703d14268adfadd5b1f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 10V, Negative-QTOF	splash10-00di-0090000000-c4728b358ec3c0d7d18c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 20V, Negative-QTOF	splash10-00di-0090000000-c4728b358ec3c0d7d18c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Androst-3-en-17-one 40V, Negative-QTOF	splash10-0079-0090000000-8ee053a1375d2b9a7f4a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023819

KNApSAcK ID

Not Available

Chemspider ID

9982502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11807837

PDB ID

Not Available

ChEBI ID

86393

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

Thevis M, Geyer H, Mareck U, Sigmund G, Henke J, Henke L, Schanzer W: Detection of manipulation in doping control urine sample collection: a multidisciplinary approach to determine identical urine samples. Anal Bioanal Chem. 2007 Aug;388(7):1539-43. Epub 2007 Jan 27. [PubMed:17260133 ]
Kohler M, Parr MK, Opfermann G, Thevis M, Schlorer N, Marner FJ, Schanzer W: Metabolism of 4-hydroxyandrostenedione and 4-hydroxytestosterone: Mass spectrometric identification of urinary metabolites. Steroids. 2007 Mar;72(3):278-86. Epub 2007 Jan 17. [PubMed:17207827 ]
Ho EN, Leung DK, Leung GN, Wan TS, Wong HN, Xu X, Yeung JH: Metabolic studies of mesterolone in horses. Anal Chim Acta. 2007 Jul 16;596(1):149-55. Epub 2007 Jun 3. [PubMed:17616252 ]

Showing metabocard for 5a-Androst-3-en-17-one (HMDB0006046)

MOL for HMDB0006046 (5a-Androst-3-en-17-one)

3D MOL for HMDB0006046 (5a-Androst-3-en-17-one)

3D SDF for HMDB0006046 (5a-Androst-3-en-17-one)

3D-SDF for HMDB0006046 (5a-Androst-3-en-17-one)

PDB for HMDB0006046 (5a-Androst-3-en-17-one)

3D PDB for HMDB0006046 (5a-Androst-3-en-17-one)

SMILES for HMDB0006046 (5a-Androst-3-en-17-one)

INCHI for HMDB0006046 (5a-Androst-3-en-17-one)

Structure for HMDB0006046 (5a-Androst-3-en-17-one)

3D Structure for HMDB0006046 (5a-Androst-3-en-17-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra