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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:01:49 UTC

Update Date

2021-09-26 23:03:45 UTC

HMDB ID

HMDB0251641

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Durandro

Description

2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-cyclopentylpropanoate 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 very few articles have been published on 2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-cyclopentylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Durandro is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Durandro 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


  Mrv1652309112111022D          

 30 34  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0258858
     RDKit          3D
Testosterone cypionate
 70 74  0  0  0  0  0  0  0  0999 V2000
   -4.7656    2.0189   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.5354   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.2877   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.0836   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.0219   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -1.9942   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.9532   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -0.2262    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.1716    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792   -0.6928    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.3062    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    0.3199   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -0.8545   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.3643   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.3373    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.7830   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.0236    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2566    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -0.6563    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.8060    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.1862    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -0.5209   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.2971   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    1.6169   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.9740   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    0.6835   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623   -0.4057   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.3968    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.0114    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    0.1221    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    2.1650    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    2.5635   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.5280   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    1.1778   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5746   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -0.2559   -3.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    1.0111   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.4859    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    0.8887    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -0.7741    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.6850    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.6563    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3180    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.2353   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -1.7122   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.5715   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.7151   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -2.2501    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.8074   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    0.6615   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.7493    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.9790    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3643    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.1161    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -0.8493   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -1.4412    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823    0.4739    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    1.5710   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    2.4236   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    2.6591   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551    2.4693   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9811    0.5509   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507    0.6182   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -1.2140   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.7659   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.9475    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -2.5104    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.6312    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.8820    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.0286    1.9893 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  1  0
 30 11  1  0
 12  2  1  0
 30 15  1  0
 27 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
M  END


  Mrv1652309112111022D          

 30 34  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251641

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3

> <INCHI_KEY>
HPFVBGJFAYZEBE-UHFFFAOYSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78648838638422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-cyclopentylpropanoate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.108652408666666

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814863549745547

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
119.35859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-cyclopentylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258858
     RDKit          3D
Testosterone cypionate
 70 74  0  0  0  0  0  0  0  0999 V2000
   -4.7656    2.0189   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.5354   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.2877   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.0836   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.0219   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -1.9942   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.9532   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -0.2262    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.1716    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792   -0.6928    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.3062    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    0.3199   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -0.8545   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.3643   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.3373    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.7830   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.0236    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2566    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -0.6563    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.8060    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.1862    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -0.5209   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.2971   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    1.6169   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.9740   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    0.6835   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623   -0.4057   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.3968    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.0114    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    0.1221    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    2.1650    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    2.5635   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.5280   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    1.1778   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5746   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -0.2559   -3.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    1.0111   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.4859    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    0.8887    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -0.7741    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.6850    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.6563    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3180    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.2353   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -1.7122   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.5715   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.7151   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -2.2501    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.8074   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    0.6615   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.7493    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.9790    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3643    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.1161    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -0.8493   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -1.4412    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823    0.4739    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    1.5710   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    2.4236   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    2.6591   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551    2.4693   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9811    0.5509   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507    0.6182   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -1.2140   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.7659   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.9475    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -2.5104    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.6312    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.8820    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.0286    1.9893 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  1  0
 30 11  1  0
 12  2  1  0
 30 15  1  0
 27 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  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       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882   3.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.395   6.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.670   7.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.886   6.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.363   4.980   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   23   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0258858
HETATM    1  C1  UNL     1      -4.766   2.019  -0.581  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.469   0.535  -0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.650   0.288  -2.303  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.094   0.084  -2.685  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.641  -1.022  -1.856  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.275  -1.994  -2.348  1.00  0.00           O  
HETATM    7  C6  UNL     1      -6.420  -0.953  -0.422  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.410  -0.226   0.015  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.206  -0.172   1.485  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.779  -0.693   1.710  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.867   0.306   1.034  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.025   0.320  -0.456  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.398  -0.855  -1.139  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.189  -1.364  -0.434  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.512  -0.337   0.435  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.044   0.783  -0.389  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.626  -1.024   1.173  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.797  -0.257   1.182  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.996  -0.656   0.632  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.988  -1.806   0.091  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.222   0.186   0.659  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.380  -0.521  -0.024  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.628   0.297  -0.014  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.476   1.617  -0.717  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.903   1.974  -1.065  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.639   0.683  -1.297  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.662  -0.406  -0.869  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.121  -1.397   2.523  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.331  -1.011   2.525  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.474   0.122   1.502  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.668   2.165   0.023  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.935   2.564  -1.539  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.937   2.528  -0.076  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.293   1.178  -2.887  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.079  -0.575  -2.683  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.130  -0.256  -3.736  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.691   1.011  -2.590  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.069  -1.486   0.280  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.176   0.889   1.858  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.937  -0.774   2.046  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.746  -1.685   1.255  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.604  -0.656   2.785  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.215   1.318   1.399  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.474   1.235  -0.823  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.104  -1.712  -1.266  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.099  -0.571  -2.180  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.427  -1.715  -1.188  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.384  -2.250   0.204  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.157   0.807  -0.387  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.235   0.661  -1.473  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.288   1.749   0.025  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.890  -1.979   0.643  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.473   0.364   1.708  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.004   1.116   0.125  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.114  -0.849  -1.043  1.00  0.00           H  
HETATM   56  H26 UNL     1       5.572  -1.441   0.570  1.00  0.00           H  
HETATM   57  H27 UNL     1       6.982   0.474   1.010  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.816   1.571  -1.594  1.00  0.00           H  
HETATM   59  H29 UNL     1       6.092   2.424  -0.043  1.00  0.00           H  
HETATM   60  H30 UNL     1       7.922   2.659  -1.925  1.00  0.00           H  
HETATM   61  H31 UNL     1       8.355   2.469  -0.172  1.00  0.00           H  
HETATM   62  H32 UNL     1       8.981   0.551  -2.338  1.00  0.00           H  
HETATM   63  H33 UNL     1       9.551   0.618  -0.648  1.00  0.00           H  
HETATM   64  H34 UNL     1       8.183  -1.214  -0.312  1.00  0.00           H  
HETATM   65  H35 UNL     1       7.165  -0.766  -1.786  1.00  0.00           H  
HETATM   66  H36 UNL     1       0.692  -0.948   3.359  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.164  -2.510   2.710  1.00  0.00           H  
HETATM   68  H38 UNL     1      -1.607  -0.631   3.510  1.00  0.00           H  
HETATM   69  H39 UNL     1      -1.940  -1.882   2.189  1.00  0.00           H  
HETATM   70  H40 UNL     1      -1.048   1.029   1.989  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    8   12
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    6    7
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   30   43
CONECT   12   13   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   17   30
CONECT   16   49   50   51
CONECT   17   18   28   52
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   27   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   64   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   70
END

HMDB0258858
     RDKit          3D
Testosterone cypionate
 70 74  0  0  0  0  0  0  0  0999 V2000
   -4.7656    2.0189   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.5354   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.2877   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.0836   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -1.0219   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -1.9942   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.9532   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -0.2262    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.1716    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792   -0.6928    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.3062    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    0.3199   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -0.8545   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.3643   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.3373    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.7830   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.0236    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2566    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -0.6563    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.8060    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.1862    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -0.5209   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.2971   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    1.6169   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.9740   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    0.6835   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623   -0.4057   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.3968    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.0114    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    0.1221    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    2.1650    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    2.5635   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.5280   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    1.1778   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5746   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -0.2559   -3.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    1.0111   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.4859    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    0.8887    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -0.7741    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.6850    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.6563    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3180    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.2353   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -1.7122   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.5715   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.7151   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -2.2501    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.8074   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    0.6615   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.7493    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.9790    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.3643    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.1161    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -0.8493   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -1.4412    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823    0.4739    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    1.5710   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    2.4236   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    2.6591   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551    2.4693   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9811    0.5509   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507    0.6182   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -1.2140   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -0.7659   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.9475    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -2.5104    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.6312    3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.8820    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.0286    1.9893 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  1  0
 30 11  1  0
 12  2  1  0
 30 15  1  0
 27 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  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-cyclopentylpropanoic acid	Generator
Andronate	MeSH
Depo-testosterone	MeSH
Testosterone cypionate	MeSH
Depostomead	MeSH
Testa-C	MeSH
Testosterone 17 beta-cypionate	MeSH
Duratest	MeSH
Testex elmu	MeSH
Deposteron	MeSH
Testosterone 17 beta-cyclopentanepropionate	MeSH
Testosterone 17 beta-cyclopentylpropionate	MeSH

Chemical Formula

C₂₇H₄₀O₃

Average Molecular Weight

412.614

Monoisotopic Molecular Weight

412.297745148

IUPAC Name

2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-cyclopentylpropanoate

Traditional Name

2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-cyclopentylpropanoate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)CCC1CCCC1

InChI Identifier

InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3

InChI Key

HPFVBGJFAYZEBE-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)

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	5.1	ALOGPS
logP	6.11	ChemAxon
logS	-6	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	119.36 m³·mol⁻¹	ChemAxon
Polarizability	49.79 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]-	230.872	30932474
DeepCCS	[M+Na]+	206.109	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Durandro,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	3435.9	Semi standard non polar	33892256
Durandro,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	3344.4	Standard non polar	33892256
Durandro,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	3896.3	Standard polar	33892256
Durandro,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	3684.7	Semi standard non polar	33892256
Durandro,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	3569.1	Standard non polar	33892256
Durandro,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	4022.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Durandro GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l2-6589000000-c28aa05b2a490873f697	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Durandro GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Durandro GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durandro 10V, Positive-QTOF	splash10-03k9-0070900000-3e980f1882a1ae557b3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durandro 20V, Positive-QTOF	splash10-03di-4974700000-27ec3830add4b7902c90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durandro 40V, Positive-QTOF	splash10-0btc-5900000000-3f692df54718019f3f49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durandro 10V, Negative-QTOF	splash10-03di-0100900000-f2e730f3ea66d02bed26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durandro 20V, Negative-QTOF	splash10-03di-2520900000-0383892c038c79fef11c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durandro 40V, Negative-QTOF	splash10-0btc-9411500000-f02da0065047c3346bfa	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

5790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6012

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 Durandro (HMDB0251641)

MOL for HMDB0251641 (Durandro)

3D MOL for HMDB0251641 (Durandro)

3D SDF for HMDB0251641 (Durandro)

3D-SDF for HMDB0251641 (Durandro)

PDB for HMDB0251641 (Durandro)

3D PDB for HMDB0251641 (Durandro)

SMILES for HMDB0251641 (Durandro)

INCHI for HMDB0251641 (Durandro)

Structure for HMDB0251641 (Durandro)

3D Structure for HMDB0251641 (Durandro)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra