Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:48:48 UTC

Update Date

2021-09-26 22:58:47 UTC

HMDB ID

HMDB0248483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Durabolin

Description

Durabolin, also known as activins or fenobolin, 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 Durabolin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Durabolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Durabolin 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


  Mrv0541 02241205502D          

 30 34  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 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
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0248483
     RDKit          3D
Durabolin
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.1926    0.1455    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.4966    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.4746   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.7921   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    0.3780    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    0.3340   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.6312   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    2.0134   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    1.8915    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1843    2.8201    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5773    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.1209    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -1.5024    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.9547    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.9402    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.5413    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.6003    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -2.5464    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.3708    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.7685    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.6910   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -1.1537   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -0.0739   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.1466   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    0.4696   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -0.2882   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.2627   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.6045   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    2.3803   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    1.8166   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    1.2114    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.1287    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.4005    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.0076   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.3671   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.9137   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.3962   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    1.2207    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.4413   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    2.4928   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6013   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    3.0586   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    1.3035   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1382    0.1963    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -2.1364    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.4589    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -2.2450   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -2.8682    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.7774    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.8966   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.5263    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -3.5883    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -3.4974    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.3540    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.7186   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.9774    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -0.5775    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -1.1597   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.4767   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -1.3399   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822   -0.3285    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    2.0887   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    3.4522   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.4349   -1.6449 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  2  0
  9 11  1  0
 11 12  2  0
 12 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
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16  2  1  0
 30 25  1  0
 19  2  1  0
 15  5  1  0
 12  6  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
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
M  END


  Mrv0541 02241205502D          

 30 34  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 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
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248483

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3

> <INCHI_KEY>
UBWXUGDQUBIEIZ-UHFFFAOYSA-N

> <FORMULA>
C27H34O3

> <MOLECULAR_WEIGHT>
406.5571

> <EXACT_MASS>
406.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.86043489848607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.785410072666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278885236855498

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726056718914043

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
118.42909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nandrolone phenpropionate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248483
     RDKit          3D
Durabolin
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.1926    0.1455    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.4966    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.4746   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.7921   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    0.3780    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    0.3340   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.6312   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    2.0134   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    1.8915    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1843    2.8201    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5773    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.1209    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -1.5024    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.9547    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.9402    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.5413    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.6003    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -2.5464    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.3708    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.7685    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.6910   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -1.1537   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -0.0739   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.1466   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    0.4696   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -0.2882   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.2627   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.6045   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    2.3803   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    1.8166   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    1.2114    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.1287    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.4005    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.0076   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.3671   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.9137   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.3962   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    1.2207    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.4413   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    2.4928   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6013   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    3.0586   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    1.3035   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1382    0.1963    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -2.1364    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.4589    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -2.2450   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -2.8682    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.7774    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.8966   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.5263    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -3.5883    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -3.4974    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.3540    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.7186   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.9774    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -0.5775    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -1.1597   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.4767   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -1.3399   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822   -0.3285    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    2.0887   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    3.4522   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.4349   -1.6449 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  2  0
  9 11  1  0
 11 12  2  0
 12 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
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16  2  1  0
 30 25  1  0
 19  2  1  0
 15  5  1  0
 12  6  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
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.815  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.688 -13.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.162 -13.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.582 -12.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9                                                  
CONECT   16    6    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0248483
HETATM    1  C1  UNL     1      -0.193   0.145   1.694  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.383  -0.497   0.366  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.696   0.475  -0.733  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.134   0.792  -0.900  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.049   0.378   0.198  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.473   0.334  -0.400  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.820   1.631  -1.034  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.278   2.013  -0.978  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.692   1.892   0.470  1.00  0.00           C  
HETATM   10  O1  UNL     1      -7.184   2.820   1.127  1.00  0.00           O  
HETATM   11  C10 UNL     1      -6.464   0.577   1.042  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.431  -0.121   0.620  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.170  -1.502   1.188  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.865  -1.955   0.609  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.766  -0.940   0.819  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.481  -1.541   0.358  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.921  -2.600   1.239  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.554  -2.546   1.015  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.821  -1.371   0.075  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.021  -0.768   0.485  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.059  -0.691  -0.451  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.886  -1.154  -1.602  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.362  -0.074  -0.118  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.271  -0.147  -1.325  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.592   0.470  -1.021  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.622  -0.288  -0.505  1.00  0.00           C  
HETATM   27  C24 UNL     1       8.862   0.263  -0.214  1.00  0.00           C  
HETATM   28  C25 UNL     1       9.098   1.605  -0.437  1.00  0.00           C  
HETATM   29  C26 UNL     1       8.077   2.380  -0.954  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.831   1.817  -1.245  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.494   1.211   1.727  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.884   0.129   1.961  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.758  -0.400   2.456  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.345  -0.008  -1.690  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.041   1.367  -0.598  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.222   1.914  -1.012  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.554   0.396  -1.871  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.099   1.221   0.946  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.427  -0.441  -1.216  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.234   2.493  -0.611  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.571   1.601  -2.137  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.367   3.059  -1.324  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.850   1.303  -1.610  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.138   0.196   1.799  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.992  -2.136   0.817  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.092  -1.459   2.275  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.898  -2.245  -0.449  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.537  -2.868   1.188  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.687  -0.777   1.926  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.584  -1.897  -0.687  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.223  -2.526   2.301  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.332  -3.588   0.876  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.930  -3.497   0.573  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.030  -2.354   2.011  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.848  -1.719  -0.974  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.200   0.977   0.209  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.846  -0.577   0.750  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.360  -1.160  -1.728  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.827   0.477  -2.152  1.00  0.00           H  
HETATM   60  H30 UNL     1       7.461  -1.340  -0.321  1.00  0.00           H  
HETATM   61  H31 UNL     1       9.682  -0.328   0.195  1.00  0.00           H  
HETATM   62  H32 UNL     1      10.043   2.089  -0.229  1.00  0.00           H  
HETATM   63  H33 UNL     1       8.228   3.452  -1.145  1.00  0.00           H  
HETATM   64  H34 UNL     1       6.052   2.435  -1.645  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   16   19
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   15   38
CONECT    6    7   12   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   11
CONECT   11   12   12   44
CONECT   12   13
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   55
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   26   30
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   64
END

HMDB0248483
     RDKit          3D
Durabolin
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.1926    0.1455    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.4966    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.4746   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.7921   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    0.3780    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    0.3340   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.6312   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    2.0134   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    1.8915    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1843    2.8201    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5773    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.1209    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -1.5024    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.9547    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.9402    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.5413    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.6003    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -2.5464    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.3708    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.7685    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.6910   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -1.1537   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -0.0739   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -0.1466   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    0.4696   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -0.2882   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.2627   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.6045   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    2.3803   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    1.8166   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    1.2114    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.1287    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.4005    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.0076   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.3671   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.9137   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.3962   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    1.2207    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.4413   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    2.4928   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6013   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    3.0586   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    1.3035   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1382    0.1963    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -2.1364    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.4589    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -2.2450   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -2.8682    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.7774    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.8966   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.5263    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -3.5883    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -3.4974    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.3540    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.7186   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.9774    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -0.5775    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -1.1597   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.4767   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -1.3399   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822   -0.3285    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    2.0887   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    3.4522   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.4349   -1.6449 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  2  0
  9 11  1  0
 11 12  2  0
 12 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
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16  2  1  0
 30 25  1  0
 19  2  1  0
 15  5  1  0
 12  6  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
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl 3-phenylpropanoic acid	HMDB
Protein, FSH-releasing	HMDB
FSH Releasing protein	HMDB
FSH-Releasing protein	HMDB
Nandrolone phenpropionate, (17alpha)-isomer	HMDB
Activins	HMDB
Fenobolin	HMDB
Nerobolyl	HMDB
Nandrolone phenpropionate	HMDB
Nortestosterone phenylpropionate	HMDB
17 beta-Hydroxyestr-4-en-3-one hydrocinnamate	HMDB
Activin	HMDB
Nerobolil	HMDB
Norandrolone phenylpropionate	HMDB
Durabolin	MeSH

Chemical Formula

C₂₇H₃₄O₃

Average Molecular Weight

406.5571

Monoisotopic Molecular Weight

406.250794954

IUPAC Name

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

Traditional Name

nandrolone phenpropionate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3

InChI Key

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.22	ALOGPS
logP	5.79	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.28	ChemAxon
pKa (Strongest Basic)	-4.7	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	118.43 m³·mol⁻¹	ChemAxon
Polarizability	47.86 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]-	232.232	30932474
DeepCCS	[M+Na]+	207.584	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Durabolin	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCC1=CC=CC=C1	4625.9	Standard polar	33892256
Durabolin	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCC1=CC=CC=C1	3432.6	Standard non polar	33892256
Durabolin	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCC1=CC=CC=C1	3595.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Durabolin,1TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2OC(=O)CCC1=CC=CC=C1	3466.7	Semi standard non polar	33892256
Durabolin,1TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2OC(=O)CCC1=CC=CC=C1	3401.8	Standard non polar	33892256
Durabolin,1TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2OC(=O)CCC1=CC=CC=C1	4079.7	Standard polar	33892256
Durabolin,1TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2OC(=O)CCC1=CC=CC=C1	3723.5	Semi standard non polar	33892256
Durabolin,1TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2OC(=O)CCC1=CC=CC=C1	3648.7	Standard non polar	33892256
Durabolin,1TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2OC(=O)CCC1=CC=CC=C1	4195.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Durabolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1794000000-712b2173b8048a9e0356	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Durabolin 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 - Durabolin 10V, Positive-QTOF	splash10-0a4i-2694800000-33360c406704f3d73ffa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 20V, Positive-QTOF	splash10-0a59-3892000000-16d5c0a5c17fd7350904	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 40V, Positive-QTOF	splash10-054o-1490000000-2c065aa9d940c0682edb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 10V, Negative-QTOF	splash10-0a4i-0140900000-9bfde541109ad88f2c06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 20V, Negative-QTOF	splash10-05fr-0490300000-f6a481fed5cb153690c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 40V, Negative-QTOF	splash10-0597-1390000000-b85a2c133fb2c6822fd2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 10V, Positive-QTOF	splash10-0a4i-4440900000-a0e5b659fdd37fa9a4f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 20V, Positive-QTOF	splash10-0a4l-4931100000-46acb30feabe126f9dc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 40V, Positive-QTOF	splash10-03ec-1930000000-767c26fd7f9ec2aa4e1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 10V, Negative-QTOF	splash10-0a4i-0000900000-c12aa2fec47362dfe817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 20V, Negative-QTOF	splash10-0a5c-5910200000-882a9e65dc7766a96146	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Durabolin 40V, Negative-QTOF	splash10-004i-9300100000-a12b2061abc6af833465	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

4282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nandrolone

METLIN ID

Not Available

PubChem Compound

4435

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 Durabolin (HMDB0248483)

MOL for HMDB0248483 (Durabolin)

3D MOL for HMDB0248483 (Durabolin)

3D SDF for HMDB0248483 (Durabolin)

3D-SDF for HMDB0248483 (Durabolin)

PDB for HMDB0248483 (Durabolin)

3D PDB for HMDB0248483 (Durabolin)

SMILES for HMDB0248483 (Durabolin)

INCHI for HMDB0248483 (Durabolin)

Structure for HMDB0248483 (Durabolin)

3D Structure for HMDB0248483 (Durabolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra