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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:38:57 UTC

Update Date

2021-09-26 23:16:04 UTC

HMDB ID

HMDB0258861

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Testosterone phenylpropionate

Description

2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate 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. 2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Testosterone phenylpropionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Testosterone phenylpropionate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241500212D          

 31 35  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    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
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   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  0  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
    4.1731   -1.7404    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
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    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
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0258861
     RDKit          3D
Testosterone phenylpropionate
 67 71  0  0  0  0  0  0  0  0999 V2000
   -4.8314    0.6586   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.7284   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    2.1847    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    2.6530    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381    1.5869    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8580    1.8081    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    0.3090    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693   -0.1159    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -1.4167    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -1.8256    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -1.2158   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.2899   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9053    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.6431    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.8519    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -1.3036    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.2027   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.5733   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3634    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.6080   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -0.8205    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.0229   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    0.4928   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    1.6820    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.1288    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    1.4433    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752    0.2743    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.2012   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.8512   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -1.4061   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -1.6294   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -0.0407   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.2804   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    1.6309   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    2.3439    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.8239   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737    3.5288    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    2.9682   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.2885    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -1.3144    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -2.1720    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -2.9248    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.6123    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.6001   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.6157   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.5814    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    2.0057    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.1179   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.0900    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.6629    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.3831    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.1814    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.3247   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -1.6495    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.1926    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.5332   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.9335   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    2.2322    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422    3.0552    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9433    1.8156    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -0.3054    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -1.1232   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.4598   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.1953   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.7592   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.4271   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.6896   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
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 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 23 24  2  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
  8  2  1  0
 31 11  1  0
 12  2  1  0
 31 15  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
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 16 50  1  0
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 16 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
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 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
M  END


  Mrv1533004241500212D          

 31 35  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    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
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   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  0  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
    4.1731   -1.7404    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
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    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
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258861

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3

> <INCHI_KEY>
HHSXYDOROIURIP-UHFFFAOYSA-N

> <FORMULA>
C28H36O3

> <MOLECULAR_WEIGHT>
420.593

> <EXACT_MASS>
420.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.575438566099514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.085457192666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814884384416805

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
122.90419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258861
     RDKit          3D
Testosterone phenylpropionate
 67 71  0  0  0  0  0  0  0  0999 V2000
   -4.8314    0.6586   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.7284   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    2.1847    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    2.6530    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381    1.5869    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8580    1.8081    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    0.3090    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693   -0.1159    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -1.4167    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -1.8256    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -1.2158   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.2899   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9053    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.6431    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.8519    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -1.3036    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.2027   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.5733   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3634    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.6080   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -0.8205    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.0229   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    0.4928   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    1.6820    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.1288    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    1.4433    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752    0.2743    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.2012   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.8512   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -1.4061   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -1.6294   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -0.0407   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.2804   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    1.6309   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    2.3439    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.8239   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737    3.5288    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    2.9682   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.2885    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -1.3144    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -2.1720    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -2.9248    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.6123    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.6001   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.6157   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.5814    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    2.0057    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.1179   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.0900    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.6629    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.3831    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.1814    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.3247   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -1.6495    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.1926    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.5332   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.9335   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    2.2322    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422    3.0552    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9433    1.8156    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -0.3054    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -1.1232   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.4598   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.1953   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.7592   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.4271   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.6896   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
  8  2  1  0
 31 11  1  0
 12  2  1  0
 31 15  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.688 -13.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.162 -13.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.582 -12.153   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9   16                                             
CONECT   16   15                                                            
CONECT   17    6    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0258861
HETATM    1  C1  UNL     1      -4.831   0.659  -1.586  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.164   0.728  -0.204  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.247   2.185   0.237  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.675   2.653   0.069  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.638   1.587   0.449  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.858   1.808   0.286  1.00  0.00           O  
HETATM    7  C6  UNL     1      -6.193   0.309   0.999  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.969  -0.116   0.677  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.564  -1.417   1.257  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.153  -1.826   0.941  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.618  -1.216  -0.311  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.741   0.290  -0.338  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.812   0.905   0.675  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.401   0.643   0.191  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.166  -0.852   0.172  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.100  -1.304   1.574  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.060  -1.203  -0.650  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.230  -0.573  -0.264  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.360  -1.363   0.001  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.247  -2.608  -0.137  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.646  -0.820   0.421  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.324   0.023  -0.630  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.616   0.493  -0.061  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.616   1.682   0.673  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.809   2.129   1.200  1.00  0.00           C  
HETATM   26  C23 UNL     1       9.001   1.443   1.028  1.00  0.00           C  
HETATM   27  C24 UNL     1       8.975   0.274   0.301  1.00  0.00           C  
HETATM   28  C25 UNL     1       7.793  -0.201  -0.241  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.569  -0.851  -2.039  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.826  -1.406  -2.027  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.214  -1.629  -0.559  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.236  -0.041  -2.215  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.858   0.280  -1.535  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.859   1.631  -2.078  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.964   2.344   1.281  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.614   2.824  -0.413  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.874   3.529   0.719  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.906   2.968  -0.955  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.821  -0.288   1.649  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.694  -1.314   2.375  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.319  -2.172   0.947  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.137  -2.925   0.827  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.526  -1.612   1.846  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.233  -1.600  -1.156  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.391   0.616  -1.341  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.992   0.581   1.699  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.966   2.006   0.633  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.317   1.118  -0.794  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.275   1.090   0.945  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.382  -0.663   2.339  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.130  -2.383   1.677  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.210  -1.181   1.759  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.137  -2.325  -0.660  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.327  -1.649   0.692  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.481  -0.193   1.340  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.464  -0.533  -1.559  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.663   0.933  -0.770  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.685   2.232   0.817  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.842   3.055   1.775  1.00  0.00           H  
HETATM   60  H29 UNL     1       9.943   1.816   1.457  1.00  0.00           H  
HETATM   61  H30 UNL     1       9.867  -0.305   0.129  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.723  -1.123  -0.822  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.176  -1.460  -2.749  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.662   0.195  -2.310  1.00  0.00           H  
HETATM   65  H34 UNL     1      -1.552  -0.759  -2.551  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.860  -2.427  -2.488  1.00  0.00           H  
HETATM   67  H36 UNL     1      -1.101  -2.690  -0.262  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    8   12
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    6    7
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   31   44
CONECT   12   13   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   17   31
CONECT   16   50   51   52
CONECT   17   18   29   53
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24   24   28
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   62
CONECT   29   30   63   64
CONECT   30   31   65   66
CONECT   31   67
END

HMDB0258861
     RDKit          3D
Testosterone phenylpropionate
 67 71  0  0  0  0  0  0  0  0999 V2000
   -4.8314    0.6586   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.7284   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    2.1847    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    2.6530    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381    1.5869    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8580    1.8081    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    0.3090    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693   -0.1159    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -1.4167    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -1.8256    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -1.2158   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.2899   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9053    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.6431    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.8519    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -1.3036    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.2027   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.5733   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3634    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.6080   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -0.8205    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.0229   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    0.4928   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    1.6820    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.1288    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    1.4433    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752    0.2743    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.2012   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.8512   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -1.4061   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -1.6294   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -0.0407   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.2804   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    1.6309   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    2.3439    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.8239   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737    3.5288    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    2.9682   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.2885    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -1.3144    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -2.1720    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -2.9248    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.6123    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.6001   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.6157   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.5814    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    2.0057    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.1179   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.0900    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.6629    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.3831    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.1814    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.3247   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -1.6495    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.1926    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.5332   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.9335   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    2.2322    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422    3.0552    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9433    1.8156    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675   -0.3054    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -1.1232   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.4598   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.1953   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.7592   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.4271   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.6896   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
  8  2  1  0
 31 11  1  0
 12  2  1  0
 31 15  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,15-Dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl 3-phenylpropanoic acid	Generator
3-Oxoandrost-4-en-17-yl 3-phenylpropanoic acid	Generator

Chemical Formula

C₂₈H₃₆O₃

Average Molecular Weight

420.593

Monoisotopic Molecular Weight

420.266445019

IUPAC Name

2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate

Traditional Name

2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3

InChI Key

HHSXYDOROIURIP-UHFFFAOYSA-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-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	6.09	ChemAxon
logS	-6.2	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	5	ChemAxon
Refractivity	122.9 m³·mol⁻¹	ChemAxon
Polarizability	49.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M-2H]-	234.882	30932474
DeepCCS	[M+Na]+	210.235	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.4	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.8	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	201.3	32859911
AllCCS	[M+HCOO]-	202.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Testosterone phenylpropionate	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1=CC=CC=C1	4742.6	Standard polar	33892256
Testosterone phenylpropionate	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1=CC=CC=C1	3495.8	Standard non polar	33892256
Testosterone phenylpropionate	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1=CC=CC=C1	3643.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Testosterone phenylpropionate,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3=CC=CC=C3)CCC12	3510.5	Semi standard non polar	33892256
Testosterone phenylpropionate,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3=CC=CC=C3)CCC12	3425.1	Standard non polar	33892256
Testosterone phenylpropionate,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3=CC=CC=C3)CCC12	4083.3	Standard polar	33892256
Testosterone phenylpropionate,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3=CC=CC=C3)CCC12	3780.8	Semi standard non polar	33892256
Testosterone phenylpropionate,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3=CC=CC=C3)CCC12	3666.6	Standard non polar	33892256
Testosterone phenylpropionate,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3=CC=CC=C3)CCC12	4200.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone phenylpropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1794200000-c520c66ade9ada6e7916	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone phenylpropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

562114

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Testosterone phenylpropionate (HMDB0258861)

MOL for HMDB0258861 (Testosterone phenylpropionate)

3D MOL for HMDB0258861 (Testosterone phenylpropionate)

3D SDF for HMDB0258861 (Testosterone phenylpropionate)

3D-SDF for HMDB0258861 (Testosterone phenylpropionate)

PDB for HMDB0258861 (Testosterone phenylpropionate)

3D PDB for HMDB0258861 (Testosterone phenylpropionate)

SMILES for HMDB0258861 (Testosterone phenylpropionate)

INCHI for HMDB0258861 (Testosterone phenylpropionate)

Structure for HMDB0258861 (Testosterone phenylpropionate)

3D Structure for HMDB0258861 (Testosterone phenylpropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra