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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015489

Secondary Accession Numbers

HMDB15489

Metabolite Identification

Common Name

Testosterone Propionate

Description

Testosterone Propionate is only found in individuals that have used or taken this drug. It is an ester of testosterone with a propionate substitution at the 17-beta position. [PubChem]The effects of testosterone in humans and other vertebrates occur by way of two main mechanisms: by activation of the androgen receptor (directly or as DHT), and by conversion to estradiol and activation of certain estrogen receptors. Free testosterone (T) is transported into the cytoplasm of target tissue cells, where it can bind to the androgen receptor, or can be reduced to 5α-dihydrotestosterone (DHT) by the cytoplasmic enzyme 5α-reductase. DHT binds to the same androgen receptor even more strongly than T, so that its androgenic potency is about 2.5 times that of T. The T-receptor or DHT-receptor complex undergoes a structural change that allows it to move into the cell nucleus and bind directly to specific nucleotide sequences of the chromosomal DNA. The areas of binding are called hormone response elements (HREs), and influence transcriptional activity of certain genes, producing the androgen effects.

Structure

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

1420
  Mrv1652305271900302D          

 28 31  0  0  1  0            999 V2000
    7.1363    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0015489
     RDKit          3D
Testosterone Propionate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.6204   -0.0333    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.2697    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.6505    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    1.8697    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.3055    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.1084   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8215   -0.2054   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.2537   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.1011   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8631   -0.3874   -1.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6806    0.1574   -2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.3606   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    1.1441   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.9634   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    1.7966    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    2.6013    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    0.6452    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.3109    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.0009    0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -1.2624   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.0357    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7332   -0.8658    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.3537    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.5745   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5130   -2.0471   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.0902    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    0.5210    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -1.1279    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.5442    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    1.1583    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2174   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.5438   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1941   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.5844   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2252   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.1883   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.5023   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.4277   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.5925   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.1859   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    1.7279   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    2.8081   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -0.2574    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    0.8595    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5815    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.1427    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.9351   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.0088   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -1.8553    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0299    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.7604    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.9293    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.9461    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.7248    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.6533    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.4381   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.3138   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24  6  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 10 37  1  6
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

1420
  Mrv1652305271900302D          

 28 31  0  0  1  0            999 V2000
    7.1363    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015489

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

> <INCHI_KEY>
PDMMFKSKQVNJMI-BLQWBTBKSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.45043009573617

> <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 propanoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.507084555000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611403

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814844779925626

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.20819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-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 propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015489
     RDKit          3D
Testosterone Propionate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.6204   -0.0333    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.2697    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.6505    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    1.8697    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.3055    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.1084   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8215   -0.2054   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.2537   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.1011   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8631   -0.3874   -1.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6806    0.1574   -2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.3606   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    1.1441   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.9634   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    1.7966    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    2.6013    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    0.6452    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.3109    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.0009    0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -1.2624   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.0357    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7332   -0.8658    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.3537    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.5745   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5130   -2.0471   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.0902    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    0.5210    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -1.1279    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.5442    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    1.1583    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2174   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.5438   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1941   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.5844   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2252   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.1883   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.5023   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.4277   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.5925   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.1859   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    1.7279   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    2.8081   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -0.2574    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    0.8595    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5815    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.1427    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.9351   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.0088   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -1.8553    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0299    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.7604    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.9293    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.9461    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.7248    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.6533    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.4381   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.3138   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24  6  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 10 37  1  6
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1420                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      13.321   2.303   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080  -4.331   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.856   1.474   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.385  -1.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.385   0.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.052  -1.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.718  -1.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.317  -1.951   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.052   1.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.718   0.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.842   0.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.842  -1.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.076  -3.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.741  -0.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.304  -3.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.385   1.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.693  -4.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.889  -1.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.328  -0.411   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.430  -1.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.864  -4.402   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.417  -3.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.828   2.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.306   4.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.813   4.402   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      11.516  -2.395   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      11.123  -2.548   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.785  -0.554   0.000  0.00  0.00           H+0
CONECT    1   11   23                                                       
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    5    6   12   26                                             
CONECT    5    4    9   11   16                                             
CONECT    6    4    7   13   27                                             
CONECT    7    6    8   10   28                                             
CONECT    8    7   15   18   19                                             
CONECT    9    5   10                                                       
CONECT   10    7    9                                                       
CONECT   11    1    5   14                                                  
CONECT   12    4   14                                                       
CONECT   13    6   17                                                       
CONECT   14   11   12                                                       
CONECT   15    8   17   21                                                  
CONECT   16    5                                                            
CONECT   17   13   15                                                       
CONECT   18    8   20                                                       
CONECT   19    8                                                            
CONECT   20   18   22                                                       
CONECT   21   15   22                                                       
CONECT   22    2   20   21                                                  
CONECT   23    1    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    4                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0015489
HETATM    1  C1  UNL     1       6.620  -0.033   1.696  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.288   0.270   2.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.240   0.651   1.339  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.878   1.870   1.201  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.605  -0.306   0.530  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.628   0.108  -0.345  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.821  -0.205  -1.803  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.400  -0.254  -2.403  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.543   0.101  -1.251  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.863  -0.387  -1.243  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.681   0.157  -2.365  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.443   1.361  -1.936  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.257   1.144  -0.727  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.254   1.963  -0.474  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.103   1.797   0.718  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.030   2.601   0.976  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.829   0.645   1.610  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.332   0.311   1.577  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.896   0.001   0.163  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.551  -1.262  -0.283  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.397  -0.036   0.134  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.733  -0.866   1.168  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.721  -0.354   1.231  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.292  -0.574  -0.118  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.513  -2.047  -0.369  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.653   0.090   0.593  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.430   0.521   2.223  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.832  -1.128   1.894  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.940  -0.544   3.004  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.404   1.158   3.008  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.423   1.217  -0.301  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.448   0.544  -2.331  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.256  -1.194  -1.962  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.349   0.584  -3.149  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.196  -1.225  -2.879  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.563   1.188  -1.083  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.891  -1.502  -1.299  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.052   0.428  -3.254  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.409  -0.592  -2.786  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.686   2.186  -1.774  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.087   1.728  -2.794  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.525   2.808  -1.111  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.412  -0.257   1.264  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.056   0.859   2.685  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.197  -0.582   2.196  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.783   1.143   2.034  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.908  -1.935  -0.868  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.449  -1.009  -0.894  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.914  -1.855   0.596  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.073   1.030   0.343  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.142  -0.760   2.173  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.759  -1.929   0.860  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.288  -0.946   1.952  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.647   0.725   1.479  1.00  0.00           H  
HETATM   55  H30 UNL     1       1.119  -2.653   0.499  1.00  0.00           H  
HETATM   56  H31 UNL     1       1.017  -2.438  -1.255  1.00  0.00           H  
HETATM   57  H32 UNL     1       2.596  -2.314  -0.404  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   24   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   24   36
CONECT   10   11   21   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   14   19
CONECT   14   15   42
CONECT   15   16   16   17
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   21
CONECT   20   47   48   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25
CONECT   25   55   56   57
END

HMDB0015489
     RDKit          3D
Testosterone Propionate
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.6204   -0.0333    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.2697    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.6505    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    1.8697    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.3055    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.1084   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8215   -0.2054   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.2537   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.1011   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8631   -0.3874   -1.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6806    0.1574   -2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.3606   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    1.1441   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.9634   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    1.7966    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    2.6013    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    0.6452    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.3109    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.0009    0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -1.2624   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.0357    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7332   -0.8658    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.3537    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.5745   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5130   -2.0471   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.0902    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    0.5210    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -1.1279    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.5442    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    1.1583    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2174   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.5438   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1941   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.5844   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2252   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.1883   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.5023   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.4277   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.5925   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.1859   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    1.7279   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    2.8081   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -0.2574    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    0.8595    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5815    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.1427    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.9351   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.0088   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -1.8553    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0299    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.7604    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.9293    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.9461    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.7248    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.6533    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.4381   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.3138   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24  6  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 10 37  1  6
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Testex	Kegg
Testosterone propionic acid	Generator
Eifelfango brand OF testosterone propionate	HMDB
Virormone	HMDB
Agovirin	HMDB
Testosteron propionat eifelfango	HMDB
Ferring brand OF testosterone propionate	HMDB
Propionat eifelfango, testosteron	HMDB
Eifelfango, testosteron propionat	HMDB

Chemical Formula

C₂₂H₃₂O₃

Average Molecular Weight

344.4877

Monoisotopic Molecular Weight

344.23514489

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 propanoate

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 propanoate

CAS Registry Number

57-85-2

SMILES

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

InChI Identifier

InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

InChI Key

PDMMFKSKQVNJMI-BLQWBTBKSA-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

steroid ester (CHEBI:9466 )
C19 steroids (androgens) and derivatives (C08158 )
C19 steroids (androgens) and derivatives (LMST02020076 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015489)

Process

Not Available

Role

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	0.005 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	188.176	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001180

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.005 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.51	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	3	ChemAxon
Refractivity	98.21 m³·mol⁻¹	ChemAxon
Polarizability	40.45 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]+	181.782	31661259
DarkChem	[M-H]-	179.432	31661259
DeepCCS	[M-2H]-	219.881	30932474
DeepCCS	[M+Na]+	195.406	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.7	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.	8.63 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3246 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3133.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	611.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	256.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	273.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	575.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	859.7 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	944.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1718.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	565.3 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	1834.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	577.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	400.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	611.0 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Testosterone Propionate	[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3715.4	Standard polar	33892256
Testosterone Propionate	[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2790.8	Standard non polar	33892256
Testosterone Propionate	[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2957.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Testosterone Propionate,1TMS,isomer #1	CCC(=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	2858.0	Semi standard non polar	33892256
Testosterone Propionate,1TMS,isomer #1	CCC(=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	2795.6	Standard non polar	33892256
Testosterone Propionate,1TMS,isomer #1	CCC(=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	3340.4	Standard polar	33892256
Testosterone Propionate,1TBDMS,isomer #1	CCC(=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	3111.5	Semi standard non polar	33892256
Testosterone Propionate,1TBDMS,isomer #1	CCC(=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	3013.7	Standard non polar	33892256
Testosterone Propionate,1TBDMS,isomer #1	CCC(=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	3474.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone Propionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-4395000000-e888bc1b6c2a4c99d301	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone Propionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9800000000-8aff9c2cbe0b5c20d85a	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 60V, Positive-QTOF	splash10-0a4j-9700000000-764405bfcba7c5fe17d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 45V, Positive-QTOF	splash10-052b-8900000000-4b2c3ab6d4ce48b53a23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 15V, Positive-QTOF	splash10-0002-0009000000-0b70d9f4dfe7d2b1882f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 30V, Positive-QTOF	splash10-052b-8941000000-71e897f7bddbd3065fb6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 90V, Positive-QTOF	splash10-0a6s-9300000000-ae3c374d8e9e15f95613	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 75V, Positive-QTOF	splash10-0a4j-9500000000-8e8b74c239d0be2293ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Testosterone Propionate 45V, Positive-QTOF	splash10-052b-8900000000-3b051eb836dd8f828e7e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 10V, Positive-QTOF	splash10-052b-4069000000-515cef716c1456ad0ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 20V, Positive-QTOF	splash10-0a4i-6392000000-9fad427c5fd42708c35b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 40V, Positive-QTOF	splash10-0a4r-3590000000-8e5391da57f43fc2f8d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 10V, Negative-QTOF	splash10-0006-1049000000-96980216f4e665c10566	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 20V, Negative-QTOF	splash10-000i-4094000000-3757f1e13b7d134d9d32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 40V, Negative-QTOF	splash10-0ab9-4090000000-94160172dab6424eaf2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 10V, Positive-QTOF	splash10-00ds-0094000000-8c969c8df525e9804ec3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 20V, Positive-QTOF	splash10-044s-0962000000-2061e148bffa88e3c96e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 40V, Positive-QTOF	splash10-0a4i-2910000000-d364cf854d78cc7d4e9f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 10V, Negative-QTOF	splash10-00dl-9008000000-fde8ba8c4ed57693204c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 20V, Negative-QTOF	splash10-00di-9001000000-02ee41375158c3c608c9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone Propionate 40V, Negative-QTOF	splash10-0ab9-9061000000-82ba060dba23b610bd79	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01420	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01420	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01420

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5774

KEGG Compound ID

C08158

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Testosterone propionate

METLIN ID

Not Available

PubChem Compound

5995

PDB ID

Not Available

ChEBI ID

290629

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.

Enzymes

Enzyme Details

1. Androgen receptor

General function:: Involved in DNA binding
Specific function:: Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3
Gene Name:: AR
Uniprot ID:: P10275
Molecular weight:: 98987.9

References

Small EJ, Ryan CJ: The case for secondary hormonal therapies in the chemotherapy age. J Urol. 2006 Dec;176(6 Pt 2):S66-71. [PubMed:17084172 ]
Omwancha J, Brown TR: Selective androgen receptor modulators: in pursuit of tissue-selective androgens. Curr Opin Investig Drugs. 2006 Oct;7(10):873-81. [PubMed:17086931 ]
Petraki CD, Sfikas CP: Histopathological changes induced by therapies in the benign prostate and prostate adenocarcinoma. Histol Histopathol. 2007 Jan;22(1):107-18. doi: 10.14670/HH-22.107. [PubMed:17128417 ]
Maudsley S, Davidson L, Pawson AJ, Freestone SH, Lopez de Maturana R, Thomson AA, Millar RP: Gonadotropin-releasing hormone functionally antagonizes testosterone activation of the human androgen receptor in prostate cells through focal adhesion complexes involving Hic-5. Neuroendocrinology. 2006;84(5):285-300. Epub 2007 Jan 4. [PubMed:17202804 ]
Lapauw B, Goemaere S, Crabbe P, Kaufman JM, Ruige JB: Is the effect of testosterone on body composition modulated by the androgen receptor gene CAG repeat polymorphism in elderly men? Eur J Endocrinol. 2007 Mar;156(3):395-401. [PubMed:17322500 ]
Yin D, Gao W, Kearbey JD, Xu H, Chung K, He Y, Marhefka CA, Veverka KA, Miller DD, Dalton JT: Pharmacodynamics of selective androgen receptor modulators. J Pharmacol Exp Ther. 2003 Mar;304(3):1334-40. [PubMed:12604714 ]

Showing metabocard for Testosterone Propionate (HMDB0015489)

MOL for HMDB0015489 (Testosterone Propionate)

3D MOL for HMDB0015489 (Testosterone Propionate)

3D SDF for HMDB0015489 (Testosterone Propionate)

3D-SDF for HMDB0015489 (Testosterone Propionate)

PDB for HMDB0015489 (Testosterone Propionate)

3D PDB for HMDB0015489 (Testosterone Propionate)

SMILES for HMDB0015489 (Testosterone Propionate)

INCHI for HMDB0015489 (Testosterone Propionate)

Structure for HMDB0015489 (Testosterone Propionate)

3D Structure for HMDB0015489 (Testosterone Propionate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References