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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:16:52 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062780

Secondary Accession Numbers

HMDB62780

Metabolite Identification

Common Name

Testosterone Acetate

Description

Testosterone Acetate, also known as 17b-Hydroxyandrost-4-en-3-one acetic acid or 17beta-Acetoxy-4-androsten-3-one, is classified as a member of the Steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Testosterone Acetate is considered to be practically insoluble (in water) and basic. Testosterone Acetate is a steroid lipid molecule

Structure

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


  Mrv1652303231707162D          

 28 31  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
  2 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

HMDB0062780
     RDKit          3D
Testosterone Acetate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.9742   -1.8025   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.7878   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -0.0626   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6031   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.3592   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2951    1.4034    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.8704    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    1.1700    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4157    0.9900    0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1340    2.3241    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.2321    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.9872    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    1.0143   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.1669   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549   -0.1465   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -1.4880   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.3786   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.3004    0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4670   -0.7978    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.0131   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -1.2850   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.9628   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.1668    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7439   -0.9338    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -2.1184   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -2.7124   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548   -1.3829   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.9297   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    0.9420    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    2.2475    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.4383    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.9673    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.6567   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    0.7829    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    2.7216   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    3.0105    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.4142    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    3.0739    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.9695   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.6646    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.3202   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -2.3483   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.1687   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.0032    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -1.6608    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.1485    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    0.4485   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.8909    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -1.8765   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.4237   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.9180   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -0.7421    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -0.6476    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -2.0307    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  5  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  6
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  6
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1652303231707162D          

 28 31  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
  2 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062780

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
DJPZSBANTAQNFN-PXQJOHHUSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54586352561516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.8065487080000002

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770663848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814621982125219

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.5813

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062780
     RDKit          3D
Testosterone Acetate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.9742   -1.8025   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.7878   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -0.0626   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6031   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.3592   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2951    1.4034    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.8704    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    1.1700    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4157    0.9900    0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1340    2.3241    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.2321    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.9872    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    1.0143   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.1669   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549   -0.1465   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -1.4880   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.3786   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.3004    0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4670   -0.7978    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.0131   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -1.2850   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.9628   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.1668    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7439   -0.9338    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -2.1184   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -2.7124   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548   -1.3829   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.9297   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    0.9420    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    2.2475    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.4383    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.9673    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.6567   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    0.7829    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    2.7216   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    3.0105    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.4142    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    3.0739    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.9695   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.6646    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.3202   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -2.3483   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.1687   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.0032    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -1.6608    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.1485    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    0.4485   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.8909    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -1.8765   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.4237   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.9180   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -0.7421    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -0.6476    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -2.0307    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  5  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  6
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  6
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   23                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2    5   24                                             
CONECT   24   23                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0062780
HETATM    1  C1  UNL     1      -5.974  -1.802  -1.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.887  -0.788  -1.378  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.660  -0.063  -2.374  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.103  -0.603  -0.253  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.101   0.359  -0.245  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.295   1.403   0.856  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.880   1.870   1.221  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.993   1.170   0.250  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.416   0.990   0.668  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.134   2.324   0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.601   2.232   0.635  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.224   0.987   0.164  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.458   1.014  -0.362  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.135  -0.167  -0.847  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.155  -0.146  -1.566  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.560  -1.488  -0.448  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.072  -1.379  -0.584  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.489  -0.300   0.270  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.467  -0.798   1.699  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.077  -0.013  -0.231  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.328  -1.285  -0.406  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.071  -0.963  -0.933  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.740  -0.167   0.121  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.744  -0.934   1.404  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.051  -2.118  -2.509  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.697  -2.712  -0.876  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.955  -1.383  -1.153  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.005   0.930  -1.185  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.806   0.942   1.721  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.911   2.247   0.509  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.666   1.438   2.238  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.798   2.967   1.203  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.060   1.657  -0.737  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.538   0.783   1.743  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.821   2.722  -0.542  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.723   3.010   1.219  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.899   2.414   1.704  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.077   3.074   0.069  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.949   1.969  -0.418  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.867  -1.665   0.610  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.944  -2.320  -1.042  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.637  -2.348  -0.259  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.830  -1.169  -1.640  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.833  -0.003   2.405  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.152  -1.661   1.856  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.460  -1.149   1.998  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.206   0.449  -1.239  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.264  -1.891   0.521  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.818  -1.876  -1.193  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.911  -0.424  -1.888  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.615  -1.918  -1.087  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.663  -0.742   1.998  1.00  0.00           H  
HETATM   53  H29 UNL     1      -0.888  -0.648   2.018  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.659  -2.031   1.224  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   23   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   23   33
CONECT    9   10   20   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   13   18
CONECT   13   14   39
CONECT   14   15   15   16
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   20
CONECT   19   44   45   46
CONECT   20   21   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   52   53   54
END

HMDB0062780
     RDKit          3D
Testosterone Acetate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.9742   -1.8025   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.7878   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -0.0626   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6031   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.3592   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2951    1.4034    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.8704    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    1.1700    0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4157    0.9900    0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1340    2.3241    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.2321    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.9872    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    1.0143   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.1669   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549   -0.1465   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -1.4880   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.3786   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.3004    0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4670   -0.7978    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.0131   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -1.2850   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.9628   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.1668    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7439   -0.9338    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -2.1184   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -2.7124   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548   -1.3829   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.9297   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    0.9420    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    2.2475    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.4383    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.9673    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.6567   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    0.7829    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    2.7216   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    3.0105    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    2.4142    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    3.0739    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.9695   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.6646    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.3202   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -2.3483   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.1687   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.0032    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -1.6608    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.1485    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    0.4485   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.8909    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -1.8765   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.4237   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.9180   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -0.7421    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -0.6476    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -2.0307    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  5  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  6
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  6
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17beta-Acetoxy-4-androsten-3-one	ChEBI
17beta-Acetoxy-Delta(4)-androstan-3-one	ChEBI
17beta-Hydroxyandrost-4-en-3-one acetate	ChEBI
Testosterone 17-acetate	ChEBI
17b-Acetoxy-4-androsten-3-one	Generator
17Β-acetoxy-4-androsten-3-one	Generator
17b-Acetoxy-delta(4)-androstan-3-one	Generator
17Β-acetoxy-δ(4)-androstan-3-one	Generator
17b-Hydroxyandrost-4-en-3-one acetate	Generator
17b-Hydroxyandrost-4-en-3-one acetic acid	Generator
17beta-Hydroxyandrost-4-en-3-one acetic acid	Generator
17Β-hydroxyandrost-4-en-3-one acetate	Generator
17Β-hydroxyandrost-4-en-3-one acetic acid	Generator
Testosterone 17-acetic acid	Generator
Testosterone acetic acid	Generator
4-Androsten-17-ol-3-one acetate	MeSH

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.468

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

Traditional Name

(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

CAS Registry Number

1045-69-8

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

InChI Key

DJPZSBANTAQNFN-PXQJOHHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
3-oxo-delta-4-steroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:16524 )
androstanoid (CHEBI:16524 )
sterol ester (CHEBI:16524 )
C19 steroids (androgens) and derivatives (C03027 )
C19 steroids (androgens) and derivatives (LMST02020057 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062780)

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	0.0054 g/l	ALOGPS
LogP	3.30	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.3	ALOGPS
logP	3.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.58 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.785	31661259
DarkChem	[M-H]-	177.563	31661259
DeepCCS	[M-2H]-	212.173	30932474
DeepCCS	[M+Na]+	186.555	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.2	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.	8.48 minutes	32390414
Predicted by Siyang on May 30, 2022	19.6642 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2877.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	536.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	237.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	241.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	772.3 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	834.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1641.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	532.0 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	1740.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	514.7 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	11.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Testosterone Acetate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O	3642.8	Standard polar	33892256
Testosterone Acetate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O	2665.2	Standard non polar	33892256
Testosterone Acetate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O	2866.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Testosterone Acetate,1TMS,isomer #1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2767.4	Semi standard non polar	33892256
Testosterone Acetate,1TMS,isomer #1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2705.9	Standard non polar	33892256
Testosterone Acetate,1TMS,isomer #1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3252.9	Standard polar	33892256
Testosterone Acetate,1TBDMS,isomer #1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3020.6	Semi standard non polar	33892256
Testosterone Acetate,1TBDMS,isomer #1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2925.3	Standard non polar	33892256
Testosterone Acetate,1TBDMS,isomer #1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3393.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone Acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr6-1294000000-dd08150f70becf0c6fd7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone Acetate 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 - Testosterone Acetate 10V, Positive-QTOF	splash10-001r-0089000000-2434f037753b6314ad48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Positive-QTOF	splash10-022i-0292000000-382ad4e1b9dd38291167	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Positive-QTOF	splash10-0fri-1790000000-6700a3ab0cb6cf7245b5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 10V, Negative-QTOF	splash10-004r-1059000000-28d37fe6d53dd469c883	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Negative-QTOF	splash10-002r-3094000000-e968da1d78f52709d37d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Negative-QTOF	splash10-0a4i-4090000000-f2f0f4076eeadc47ec9f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 10V, Negative-QTOF	splash10-056r-4009000000-57672cb7e05cde1df020	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Negative-QTOF	splash10-0a4i-9002000000-42cd79050c2a4d0e62f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Negative-QTOF	splash10-0a6u-9061000000-a623b2e71d489f2cbe20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 10V, Positive-QTOF	splash10-001i-0029000000-18154cef33543ca26c05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Positive-QTOF	splash10-03lc-0895000000-8321ad54d269378ce2d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Positive-QTOF	splash10-052f-8910000000-4b4df68dd5cf76079226	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03027

BioCyc ID

CPD-271

BiGG ID

Not Available

Wikipedia Link

Testosterone acetate

METLIN ID

Not Available

PubChem Compound

92145

PDB ID

Not Available

ChEBI ID

16524

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Testosterone Acetate (HMDB0062780)

MOL for HMDB0062780 (Testosterone Acetate)

3D MOL for HMDB0062780 (Testosterone Acetate)

3D SDF for HMDB0062780 (Testosterone Acetate)

3D-SDF for HMDB0062780 (Testosterone Acetate)

PDB for HMDB0062780 (Testosterone Acetate)

3D PDB for HMDB0062780 (Testosterone Acetate)

SMILES for HMDB0062780 (Testosterone Acetate)

INCHI for HMDB0062780 (Testosterone Acetate)

Structure for HMDB0062780 (Testosterone Acetate)

3D Structure for HMDB0062780 (Testosterone Acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra