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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 20:10:44 UTC

Update Date

2021-09-14 15:40:25 UTC

HMDB ID

HMDB0006002

Secondary Accession Numbers

HMDB06002

Metabolite Identification

Common Name

Ethyltestosterone

Description

Ethyltestosterone is a steroid metabolite; it can be the result of the administration of synthetic steroids used in the past in different anabolic therapies, such as in tuberculosis (i.e.: Dianabon in 1946), or in gynecology (1960's). These abandoned or never commercialized anabolic steroids have been taken up by producers of 'designer steroids' and re-introduced as aids in sports, sometimes with modifications to their structure to avoid being detected in regular screening for doping. These anabolic steroids constitute a threat to the spirit of integrity and fairness in sport and to the health of athletes, since their side effects are unknown. The use of anabolic steroids was banned by the International Olympic Committee for the first time at the Olympic Games in Montreal in 1976. Ethyltestosterone is a common standard used in the screening for human steroids in human urine in sport doping control. (PMID: 15934041 , 15712346 ).

Structure

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


  Mrv0541 02231220322D          

 26 29  0  0  1  0            999 V2000
    8.8861   -8.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356   -8.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -7.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -5.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -6.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -7.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -7.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -8.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2911   -7.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7200   -7.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5766   -8.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7200   -6.7831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5046   -6.5282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4332   -9.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177   -5.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
 24  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  1  0  0  0
 19  3  1  1  0  0  0
 20  2  1  6  0  0  0
 21  1  1  6  0  0  0
M  END

HMDB0006002
     RDKit          3D
Ethyltestosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.7817   -2.1742   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.9214   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.2807   -0.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9389    0.5267   -1.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.4734    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.7336    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.5287    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1912    0.7019    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5834    0.6934    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.0354    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.4167    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.1025    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -1.5311    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -2.4083    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.8645   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.8187   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.0417    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018    1.4286   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.3572   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4299   -0.4503   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.8369   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.3328   -0.8653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4472    1.5747   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -2.7040   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -2.0017   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -2.9584   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -0.7015    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.1823    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.0224   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.3064   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    1.2337    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.8917    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    2.6154    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.3043    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.6847    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    0.2751    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.7503    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0103    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    0.5498    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.3841    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.1613   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -1.4182   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.2740   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -1.8596   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.7297   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.5675   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.0645    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.3433    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.2864   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.5033   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.0995   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.7290   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    1.2034   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    2.2710   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.1115   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  3  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv0541 02231220322D          

 26 29  0  0  1  0            999 V2000
    8.8861   -8.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356   -8.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -7.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -5.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -6.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -7.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -7.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -8.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2911   -7.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7200   -7.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5766   -8.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7200   -6.7831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5046   -6.5282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4332   -9.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177   -5.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
 24  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  1  0  0  0
 19  3  1  1  0  0  0
 20  2  1  6  0  0  0
 21  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006002

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h13,16-18,23H,4-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
FGPGANCDNDLUST-CEGNMAFCSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66754327017537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-ethyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.168522361000001

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086736175989785

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26908393686561494

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.59199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyltestosterone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006002
     RDKit          3D
Ethyltestosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.7817   -2.1742   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.9214   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.2807   -0.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9389    0.5267   -1.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.4734    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.7336    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.5287    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1912    0.7019    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5834    0.6934    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.0354    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.4167    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.1025    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -1.5311    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -2.4083    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.8645   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.8187   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.0417    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018    1.4286   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.3572   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4299   -0.4503   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.8369   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.3328   -0.8653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4472    1.5747   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -2.7040   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -2.0017   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -2.9584   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -0.7015    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.1823    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.0224   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.3064   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    1.2337    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.8917    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    2.6154    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.3043    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.6847    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    0.2751    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.7503    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0103    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    0.5498    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.3841    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.1613   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -1.4182   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.2740   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -1.8596   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.7297   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.5675   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.0645    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.3433    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.2864   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.5033   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.0995   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.7290   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    1.2034   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    2.2710   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.1115   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  3  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  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      16.587 -15.827   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      13.693 -15.771   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      14.899 -13.637   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0      18.566  -9.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.276 -13.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.194 -11.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.422 -10.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.610 -17.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.944 -16.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.609 -14.972   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.610 -12.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.742 -14.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.943 -14.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.944 -11.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.647 -13.432   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.943 -17.282   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.276 -16.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.609 -16.512   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.944 -14.972   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.610 -14.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.277 -14.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.276 -14.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.277 -12.662   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.742 -12.186   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.275 -17.282   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.886 -11.155   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   20                                                            
CONECT    3   19                                                            
CONECT    4    7                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7    4   24                                                       
CONECT    8    9   17                                                       
CONECT    9    8   19                                                       
CONECT   10   18   13                                                       
CONECT   11   20   14                                                       
CONECT   12   15   21                                                       
CONECT   13   10   22                                                       
CONECT   14   11   23                                                       
CONECT   15   12   24                                                       
CONECT   16   17   18                                                       
CONECT   17    8   16   22                                                  
CONECT   18   10   16   25                                                  
CONECT   19    9   21   20    3                                             
CONECT   20   11   19   22    2                                             
CONECT   21   12   19   23    1                                             
CONECT   22    5   13   17   20                                             
CONECT   23    6   14   21   24                                             
CONECT   24    7   15   23   26                                             
CONECT   25   18                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0006002
HETATM    1  C1  UNL     1       3.782  -2.174  -0.870  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.807  -0.921  -0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.217   0.281  -0.674  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.939   0.527  -1.861  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.425   1.473   0.286  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.089   1.734   0.941  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.279   0.529   0.569  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.191   0.702   0.703  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.583   0.693   2.136  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.805  -0.035   2.518  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.703  -0.417   1.421  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.791  -1.103   1.723  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.748  -1.531   0.711  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.626  -2.408   0.872  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.659  -0.864  -0.608  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.195  -0.819  -0.980  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.385  -0.042   0.019  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.602   1.429  -0.259  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.886  -0.357  -0.095  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.430  -0.450  -1.508  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.063  -0.837  -1.442  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.756   0.333  -0.865  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.447   1.575  -1.678  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.786  -2.704  -0.835  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.537  -2.002  -1.924  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.081  -2.958  -0.471  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.901  -0.702   0.158  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.407  -1.182   0.956  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.472   0.022  -2.578  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.773   2.306  -0.348  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.205   1.234   1.036  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.166   1.892   2.032  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.635   2.615   0.422  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.607  -0.304   1.210  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.496   1.685   0.287  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.277   0.275   2.742  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.653   1.750   2.547  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.506  -1.010   3.011  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.370   0.550   3.304  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.027  -1.384   2.760  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.108   0.161  -0.504  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.219  -1.418  -1.394  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.146  -0.274  -1.962  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.859  -1.860  -1.089  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.969   1.730  -1.120  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.650   1.568  -0.590  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.469   2.065   0.632  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.701  -1.343   0.411  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.964  -1.286  -1.995  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.523   0.503  -2.032  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.415  -1.100  -2.464  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.082  -1.729  -0.809  1.00  0.00           H  
HETATM   53  H30 UNL     1       1.263   1.203  -2.726  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.301   2.271  -1.750  1.00  0.00           H  
HETATM   55  H32 UNL     1       0.552   2.112  -1.386  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    5   22
CONECT    4   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   22   34
CONECT    8    9   19   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   17
CONECT   12   13   40
CONECT   13   14   14   15
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   19
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23
CONECT   23   53   54   55
END

HMDB0006002
     RDKit          3D
Ethyltestosterone
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.7817   -2.1742   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.9214   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.2807   -0.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9389    0.5267   -1.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.4734    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    1.7336    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.5287    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1912    0.7019    0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5834    0.6934    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.0354    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.4167    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.1025    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -1.5311    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -2.4083    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.8645   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.8187   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.0417    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018    1.4286   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.3572   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4299   -0.4503   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.8369   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.3328   -0.8653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4472    1.5747   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -2.7040   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -2.0017   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -2.9584   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -0.7015    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.1823    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.0224   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.3064   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    1.2337    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.8917    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    2.6154    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.3043    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.6847    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    0.2751    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.7503    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0103    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    0.5498    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.3841    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.1613   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -1.4182   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.2740   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -1.8596   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.7297   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.5675   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.0645    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.3433    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.2864   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.5033   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.0995   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.7290   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    1.2034   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    2.2710   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.1115   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  3  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(17a)-17-Hydroxy-pregn-4-en-3-one	HMDB
17-Ethyl-testosterone	HMDB
17-Hydroxy-17a-pregn-4-en-3-one	HMDB
17a-Ethyltestosterone	HMDB

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Weight

316.4776

Monoisotopic Molecular Weight

316.240230268

IUPAC Name

(1S,2R,10R,11S,14S,15S)-14-ethyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

ethyltestosterone

CAS Registry Number

1235-97-8

SMILES

[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h13,16-18,23H,4-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChI Key

FGPGANCDNDLUST-CEGNMAFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030201 )

Ontology

Not Available

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	0.0094 g/L	ALOGPS
logP	4	ALOGPS
logP	4.17	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-0.27	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	1	ChemAxon
Refractivity	93.59 m³·mol⁻¹	ChemAxon
Polarizability	37.67 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]+	176.782	31661259
DarkChem	[M-H]-	171.522	31661259
DeepCCS	[M-2H]-	209.568	30932474
DeepCCS	[M+Na]+	184.221	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyltestosterone	[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3734.6	Standard polar	33892256
Ethyltestosterone	[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2711.4	Standard non polar	33892256
Ethyltestosterone	[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2862.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyltestosterone,1TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2914.9	Semi standard non polar	33892256
Ethyltestosterone,1TMS,isomer #2	CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2752.4	Semi standard non polar	33892256
Ethyltestosterone,2TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2827.8	Semi standard non polar	33892256
Ethyltestosterone,2TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2839.5	Standard non polar	33892256
Ethyltestosterone,2TMS,isomer #1	CC[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3067.4	Standard polar	33892256
Ethyltestosterone,1TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3162.0	Semi standard non polar	33892256
Ethyltestosterone,1TBDMS,isomer #2	CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3031.7	Semi standard non polar	33892256
Ethyltestosterone,2TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3347.8	Semi standard non polar	33892256
Ethyltestosterone,2TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3306.7	Standard non polar	33892256
Ethyltestosterone,2TBDMS,isomer #1	CC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3288.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyltestosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0391000000-618e0793d83ff1637b47	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyltestosterone GC-MS (1 TMS) - 70eV, Positive	splash10-074i-1119000000-b0ce3502e9b25d58384c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyltestosterone 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 - Ethyltestosterone 10V, Positive-QTOF	splash10-00kb-0196000000-8d1460d87776ffdbdeff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 20V, Positive-QTOF	splash10-00kb-0291000000-5231471c8c160ef1cdea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 40V, Positive-QTOF	splash10-00b9-1890000000-2d014b813ce5344f9686	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 10V, Negative-QTOF	splash10-014i-0029000000-8719e0bdbdfd8c016ebf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 20V, Negative-QTOF	splash10-014i-0059000000-44e8d55983e75dc8a170	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 40V, Negative-QTOF	splash10-052k-0090000000-98ed1a6b511bf1cdea5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 10V, Positive-QTOF	splash10-014i-0039000000-0029392ce9fd7cfba055	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 20V, Positive-QTOF	splash10-0wos-0950000000-20b1192ed5108970ab0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 40V, Positive-QTOF	splash10-066r-4900000000-23d23bc98f7da2f6ba21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 10V, Negative-QTOF	splash10-014i-0009000000-be6e06313d0abca8e664	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 20V, Negative-QTOF	splash10-014i-0029000000-9712a87b24c18d9ef7c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyltestosterone 40V, Negative-QTOF	splash10-014i-0092000000-909ab322dc3c13a6ac3b	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

FDB023798

KNApSAcK ID

Not Available

Chemspider ID

18504533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyltestosterone

METLIN ID

Not Available

PubChem Compound

13908542

PDB ID

Not Available

ChEBI ID

507454

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Butenandt, Adolf; Schmidt-Thome, Josef; Paul, Hermann. Some transformation products of 17-ethyltestosterone. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1938), 71B 1313-16.

Material Safety Data Sheet (MSDS)

Not Available

General References

Thevis M, Geyer H, Mareck U, Schanzer W: Screening for unknown synthetic steroids in human urine by liquid chromatography-tandem mass spectrometry. J Mass Spectrom. 2005 Jul;40(7):955-62. [PubMed:15934041 ]
Thevis M, Bommerich U, Opfermann G, Schanzer W: Characterization of chemically modified steroids for doping control purposes by electrospray ionization tandem mass spectrometry. J Mass Spectrom. 2005 Apr;40(4):494-502. [PubMed:15712346 ]

Showing metabocard for Ethyltestosterone (HMDB0006002)

MOL for HMDB0006002 (Ethyltestosterone)

3D MOL for HMDB0006002 (Ethyltestosterone)

3D SDF for HMDB0006002 (Ethyltestosterone)

3D-SDF for HMDB0006002 (Ethyltestosterone)

PDB for HMDB0006002 (Ethyltestosterone)

3D PDB for HMDB0006002 (Ethyltestosterone)

SMILES for HMDB0006002 (Ethyltestosterone)

INCHI for HMDB0006002 (Ethyltestosterone)

Structure for HMDB0006002 (Ethyltestosterone)

3D Structure for HMDB0006002 (Ethyltestosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra