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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:39:02 UTC

Update Date

2021-09-26 23:16:04 UTC

HMDB ID

HMDB0258862

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Testosterone undecanoate

Description

Testosterone undecanoate 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. Based on a literature review a significant number of articles have been published on Testosterone undecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Testosterone undecanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Testosterone undecanoate 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


  Mrv1652309112122392D          

 33 36  0  0  0  0            999 V2000
   11.0730   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -3.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4003   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0142   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7593   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3113   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1183   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3732   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1802   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2421   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8831   -5.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8212   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2692   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7872   -4.3009    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  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END

HMDB0258862
     RDKit          3D
Testosterone undecanoate
 81 84  0  0  0  0  0  0  0  0999 V2000
    9.0554   -2.2671    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -0.7909    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -0.1784   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123   -0.3048   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    0.4213   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    0.2682   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    0.9762   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.4180   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.1411    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.0521   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.8168   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    3.0692   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.1223    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.7515    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    1.2633    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.0371    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.2175    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.9882    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -1.9563    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -1.6254    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -1.0632    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662   -0.7905    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5480   -0.2360    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4387    0.4533    1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4722   -0.5756   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925   -0.1410   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -0.8620   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -2.2523   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.1350   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.1974    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.9090    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.1714   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    1.2191   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224   -2.8368    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -2.6200    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -2.3200    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -0.3282    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.6938    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348   -0.5718   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973    0.9242    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214    0.1325   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5381   -1.3829   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.4726   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118   -0.1274    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.8256   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.6571   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.9925   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    2.0438   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.6855   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.5659    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.7484    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    2.2195    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.0171   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.4414   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    2.8476    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0245    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0599    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7715    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.3165    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.7180    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.6255   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.0034    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -3.0237    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.9755    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.5916    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5996   -0.9735    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021   -1.6713   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2644   -0.0036   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -0.4781   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0842    0.9380   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -3.0571   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -2.3917   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -2.4409   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.0527   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    1.1075    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    1.8712   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    2.0985    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.9341   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.8037   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.2082   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    1.7712   -2.1374 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 14  1  0
 32 17  1  0
 29 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
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 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652309112122392D          

 33 36  0  0  0  0            999 V2000
   11.0730   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -3.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4003   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0142   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7593   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3113   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1183   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3732   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1802   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2421   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8831   -5.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8212   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2692   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7872   -4.3009    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
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258862

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3

> <INCHI_KEY>
UDSFVOAUHKGBEK-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.229940411231794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl undecanoate

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
8.063633875

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814862904769895

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
135.0162

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl undecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258862
     RDKit          3D
Testosterone undecanoate
 81 84  0  0  0  0  0  0  0  0999 V2000
    9.0554   -2.2671    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -0.7909    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -0.1784   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123   -0.3048   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    0.4213   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    0.2682   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    0.9762   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.4180   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.1411    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.0521   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.8168   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    3.0692   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.1223    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.7515    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    1.2633    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.0371    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.2175    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.9882    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -1.9563    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -1.6254    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -1.0632    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662   -0.7905    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5480   -0.2360    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4387    0.4533    1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4722   -0.5756   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925   -0.1410   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -0.8620   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -2.2523   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.1350   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.1974    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.9090    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.1714   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    1.2191   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224   -2.8368    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -2.6200    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -2.3200    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -0.3282    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.6938    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348   -0.5718   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973    0.9242    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214    0.1325   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5381   -1.3829   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.4726   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118   -0.1274    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.8256   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.6571   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.9925   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    2.0438   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.6855   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.5659    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.7484    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    2.2195    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.0171   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.4414   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    2.8476    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0245    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0599    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7715    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.3165    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.7180    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.6255   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.0034    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -3.0237    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.9755    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.5916    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5996   -0.9735    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021   -1.6713   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2644   -0.0036   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -0.4781   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0842    0.9380   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -3.0571   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -2.3917   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -2.4409   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.0527   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    1.1075    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    1.8712   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    2.0985    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.9341   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.8037   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.2082   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    1.7712   -2.1374 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 14  1  0
 32 17  1  0
 29 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      20.670  -6.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.003  -7.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.337  -6.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.671  -7.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.004  -6.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.338  -7.142   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.672  -6.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.005  -7.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.339  -6.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.673  -7.142   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.006  -6.372   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      34.006  -4.832   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      35.340  -7.142   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      36.674  -6.372   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.835  -4.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.341  -4.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.111  -5.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.081  -6.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.556  -8.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.063  -8.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.093  -7.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.617  -6.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.648  -5.029   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.154  -5.349   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.630  -6.814   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.136  -7.134   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.612  -8.599   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      47.119  -8.919   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      44.582  -9.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.075  -9.423   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.600  -7.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.569  -9.103   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.936  -8.028   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19   33                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   21   25   32                                             
CONECT   32   31                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0258862
HETATM    1  C1  UNL     1       9.055  -2.267   0.929  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.361  -0.791   1.170  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.843  -0.178  -0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.812  -0.305  -1.169  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.544   0.421  -0.713  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.548   0.268  -1.841  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.274   0.976  -1.466  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.661   0.418  -0.226  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.379   1.141   0.121  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.323   1.052  -0.945  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.136   1.817  -0.421  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.112   3.069  -0.441  1.00  0.00           O  
HETATM   13  O2  UNL     1       0.061   1.122   0.089  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.100   1.751   0.605  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.301   1.263   2.013  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.218   0.037   1.926  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.357  -0.217   0.467  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.579  -0.988   0.056  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.004  -1.956   1.110  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.248  -1.625   1.834  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.329  -1.063   0.988  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.466  -0.790   1.571  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.548  -0.236   0.762  1.00  0.00           C  
HETATM   24  O3  UNL     1      -9.439   0.453   1.272  1.00  0.00           O  
HETATM   25  C22 UNL     1      -8.472  -0.576  -0.703  1.00  0.00           C  
HETATM   26  C23 UNL     1      -7.092  -0.141  -1.181  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.016  -0.862  -0.448  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.908  -2.252  -1.071  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.677  -0.135  -0.499  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.809   1.197   0.148  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.516   1.909   0.386  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.309   1.171  -0.113  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.105   1.219  -1.581  1.00  0.00           C  
HETATM   34  H1  UNL     1       9.122  -2.837   1.889  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.834  -2.620   0.213  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.060  -2.320   0.476  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.461  -0.328   1.609  1.00  0.00           H  
HETATM   38  H5  UNL     1      10.159  -0.694   1.946  1.00  0.00           H  
HETATM   39  H6  UNL     1      10.835  -0.572  -0.415  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.997   0.924   0.068  1.00  0.00           H  
HETATM   41  H8  UNL     1       9.121   0.132  -2.137  1.00  0.00           H  
HETATM   42  H9  UNL     1       8.538  -1.383  -1.271  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.749   1.473  -0.447  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.112  -0.127   0.151  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.360  -0.826  -1.954  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.969   0.657  -2.783  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.561   0.993  -2.325  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.526   2.044  -1.281  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.492  -0.686  -0.306  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.321   0.566   0.678  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.012   0.748   1.093  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.668   2.220   0.278  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.041  -0.017  -1.036  1.00  0.00           H  
HETATM   54  H21 UNL     1       2.645   1.441  -1.910  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.062   2.848   0.560  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.316   1.024   2.428  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.735   2.060   2.645  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.669  -0.772   2.480  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.143   0.316   2.428  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.400  -0.718   0.134  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.228  -1.625  -0.815  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.174  -2.003   1.876  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.054  -3.024   0.738  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.137  -0.975   2.723  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.669  -2.592   2.246  1.00  0.00           H  
HETATM   66  H33 UNL     1      -7.600  -0.974   2.636  1.00  0.00           H  
HETATM   67  H34 UNL     1      -8.602  -1.671  -0.778  1.00  0.00           H  
HETATM   68  H35 UNL     1      -9.264  -0.004  -1.189  1.00  0.00           H  
HETATM   69  H36 UNL     1      -7.045  -0.478  -2.258  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.084   0.938  -1.164  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.195  -3.057  -0.339  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.660  -2.392  -1.904  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.937  -2.441  -1.540  1.00  0.00           H  
HETATM   74  H41 UNL     1      -4.507   0.053  -1.602  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.414   1.108   1.082  1.00  0.00           H  
HETATM   76  H43 UNL     1      -5.407   1.871  -0.529  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.418   2.098   1.475  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.475   2.934  -0.085  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.166   1.804  -1.818  1.00  0.00           H  
HETATM   80  H47 UNL     1      -1.925   0.208  -2.018  1.00  0.00           H  
HETATM   81  H48 UNL     1      -2.916   1.771  -2.137  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   32   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   32   60
CONECT   18   19   29   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   22   27
CONECT   22   23   66
CONECT   23   24   24   25
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
END

HMDB0258862
     RDKit          3D
Testosterone undecanoate
 81 84  0  0  0  0  0  0  0  0999 V2000
    9.0554   -2.2671    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -0.7909    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -0.1784   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123   -0.3048   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    0.4213   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    0.2682   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    0.9762   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.4180   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.1411    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.0521   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.8168   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    3.0692   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.1223    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.7515    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    1.2633    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.0371    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.2175    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.9882    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -1.9563    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -1.6254    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -1.0632    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662   -0.7905    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5480   -0.2360    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4387    0.4533    1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4722   -0.5756   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925   -0.1410   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -0.8620   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -2.2523   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.1350   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.1974    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.9090    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.1714   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    1.2191   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224   -2.8368    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -2.6200    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -2.3200    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -0.3282    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.6938    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348   -0.5718   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973    0.9242    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214    0.1325   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5381   -1.3829   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.4726   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118   -0.1274    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.8256   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.6571   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.9925   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    2.0438   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.6855   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.5659    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.7484    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    2.2195    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.0171   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.4414   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    2.8476    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0245    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0599    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7715    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.3165    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.7180    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.6255   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.0034    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -3.0237    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.9755    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.5916    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5996   -0.9735    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021   -1.6713   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2644   -0.0036   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -0.4781   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0842    0.9380   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -3.0571   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -2.3917   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -2.4409   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.0527   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    1.1075    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    1.8712   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    2.0985    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.9341   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.8037   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.2082   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    1.7712   -2.1374 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 14  1  0
 32 17  1  0
 29 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Testosterone undecanoic acid	Generator
2,15-Dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl undecanoic acid	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.711

Monoisotopic Molecular Weight

456.360345406

IUPAC Name

2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl undecanoate

Traditional Name

2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl undecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3

InChI Key

UDSFVOAUHKGBEK-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-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258862)

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	6.74	ALOGPS
logP	8.06	ChemAxon
logS	-6.8	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	11	ChemAxon
Refractivity	135.02 m³·mol⁻¹	ChemAxon
Polarizability	57.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	250.701	30932474
DeepCCS	[M+Na]+	226.991	30932474

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.	9.23 minutes	32390414
Predicted by Siyang on May 30, 2022	30.8188 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4174.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	891.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	356.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	389.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	782.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1354.4 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	1232.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2669.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	783.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2546.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	949.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	663.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	590.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	803.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Testosterone undecanoate	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	4606.7	Standard polar	33892256
Testosterone undecanoate	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3674.9	Standard non polar	33892256
Testosterone undecanoate	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3643.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Testosterone undecanoate,1TMS,isomer #1	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3590.7	Semi standard non polar	33892256
Testosterone undecanoate,1TMS,isomer #1	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3604.1	Standard non polar	33892256
Testosterone undecanoate,1TMS,isomer #1	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	4076.4	Standard polar	33892256
Testosterone undecanoate,1TBDMS,isomer #1	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3851.6	Semi standard non polar	33892256
Testosterone undecanoate,1TBDMS,isomer #1	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3809.7	Standard non polar	33892256
Testosterone undecanoate,1TBDMS,isomer #1	CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4182.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone undecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-0690400000-eee02152a002185743e4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone undecanoate 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

10619309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Testosterone undecanoate

METLIN ID

Not Available

PubChem Compound

21873174

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 undecanoate (HMDB0258862)

MOL for HMDB0258862 (Testosterone undecanoate)

3D MOL for HMDB0258862 (Testosterone undecanoate)

3D SDF for HMDB0258862 (Testosterone undecanoate)

3D-SDF for HMDB0258862 (Testosterone undecanoate)

PDB for HMDB0258862 (Testosterone undecanoate)

3D PDB for HMDB0258862 (Testosterone undecanoate)

SMILES for HMDB0258862 (Testosterone undecanoate)

INCHI for HMDB0258862 (Testosterone undecanoate)

Structure for HMDB0258862 (Testosterone undecanoate)

3D Structure for HMDB0258862 (Testosterone undecanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra