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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:57:05 UTC

Update Date

2021-09-26 23:01:10 UTC

HMDB ID

HMDB0249985

Secondary Accession Numbers

None

Metabolite Identification

Common Name

17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one

Description

17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17-(1h-imidazol-1-yl)androsta-4,16-diene-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 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

  Mrv1652309112108572D          

 25 29  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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  1  0  0  0  0
  2 12  1  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END

HMDB0249985
     RDKit          3D
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one
 53 57  0  0  0  0  0  0  0  0999 V2000
   -2.2130    1.5220    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.5367    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1159    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.6454   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    0.5189   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.8315   -2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.3478   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.3390   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    2.1812   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    1.3067   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.1010   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.4515    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.6589    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.7026    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.1892    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.6551    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.4699   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.0631    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.0139    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.6452    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    1.1215    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.7656   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.3694   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.9847   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.1414   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    2.0000    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.3415    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    1.0574    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    0.7000    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -0.8520    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -1.4069   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.1487   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.9630   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    2.5724   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.0297   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.4949   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    1.6847   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.2574   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.4308    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1626    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.5733    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.2890    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.3861    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.0394   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -2.6902    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -3.2191    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.5118    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.7746    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    1.0158   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.1192   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -1.9713   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -0.2744   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1240   -1.0905 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
 20 21  1  0
 21 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
 22 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

  Mrv1652309112108572D          

 25 29  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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  1  0  0  0  0
  2 12  1  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249985

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3

> <INCHI_KEY>
JBDFGDJIQMKOLL-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O

> <MOLECULAR_WEIGHT>
336.479

> <EXACT_MASS>
336.22016353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.10988028205725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(1H-imidazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.630195622000001

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.080343789855505

> <JCHEM_PKA_STRONGEST_BASIC>
6.463444330709095

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
101.57139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(imidazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249985
     RDKit          3D
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one
 53 57  0  0  0  0  0  0  0  0999 V2000
   -2.2130    1.5220    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.5367    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1159    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.6454   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    0.5189   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.8315   -2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.3478   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.3390   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    2.1812   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    1.3067   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.1010   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.4515    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.6589    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.7026    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.1892    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.6551    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.4699   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.0631    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.0139    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.6452    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    1.1215    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.7656   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.3694   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.9847   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.1414   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    2.0000    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.3415    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    1.0574    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    0.7000    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -0.8520    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -1.4069   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.1487   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.9630   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    2.5724   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.0297   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.4949   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    1.6847   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.2574   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.4308    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1626    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.5733    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.2890    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.3861    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.0394   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -2.6902    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -3.2191    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.5118    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.7746    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    1.0158   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.1192   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -1.9713   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -0.2744   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1240   -1.0905 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
 20 21  1  0
 21 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
 22 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.978  -1.480   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.084  -2.878   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   25                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   15                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0249985
HETATM    1  C1  UNL     1      -2.213   1.522   1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.409   0.537   0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.742  -0.116   0.636  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.433  -0.645  -0.580  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.667   0.519  -1.472  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.733   0.832  -2.004  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.463   1.348  -1.710  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.461   1.339  -0.864  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.237   2.181  -1.146  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.013   1.307  -0.934  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.435  -0.101  -0.917  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.265  -0.451   0.283  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.501  -0.659   1.524  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.986  -0.703   1.437  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.574  -1.189   0.163  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.009  -2.655   0.325  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.774  -0.470  -0.304  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.872   0.063   0.496  1.00  0.00           N  
HETATM   19  C17 UNL     1       4.068  -0.014   1.803  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.233   0.645   2.115  1.00  0.00           C  
HETATM   21  N2  UNL     1       5.735   1.122   0.967  1.00  0.00           N  
HETATM   22  C19 UNL     1       4.905   0.766  -0.019  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.722  -0.369  -1.606  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.521  -0.985  -2.204  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.641  -1.141  -1.007  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.238   2.000   1.546  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.960   2.342   1.308  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.560   1.057   2.458  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.418   0.700   1.034  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.695  -0.852   1.465  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.779  -1.407  -1.044  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.347  -1.149  -0.261  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.418   1.963  -2.588  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.244   2.572  -2.175  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.266   3.030  -0.457  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.693   1.495  -1.790  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.513   1.685  -0.047  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.088  -0.257  -1.810  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.765  -1.431   0.003  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.755   0.163   2.247  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.915  -1.573   2.044  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.415   0.289   1.677  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.313  -1.386   2.256  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.155  -3.039  -0.694  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.970  -2.690   0.852  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.205  -3.219   0.854  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.446  -0.512   2.553  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.691   0.775   3.110  1.00  0.00           H  
HETATM   49  H24 UNL     1       5.055   1.016  -1.083  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.481   0.119  -2.228  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.789  -1.971  -2.670  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.102  -0.274  -2.949  1.00  0.00           H  
HETATM   53  H28 UNL     1       0.129  -2.124  -1.090  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   12
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    6    7
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   25   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   17   25
CONECT   16   44   45   46
CONECT   17   18   23   23
CONECT   18   19   22
CONECT   19   20   20   47
CONECT   20   21   48
CONECT   21   22   22
CONECT   22   49
CONECT   23   24   50
CONECT   24   25   51   52
CONECT   25   53
END

HMDB0249985
     RDKit          3D
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one
 53 57  0  0  0  0  0  0  0  0999 V2000
   -2.2130    1.5220    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.5367    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.1159    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.6454   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    0.5189   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.8315   -2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.3478   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.3390   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    2.1812   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    1.3067   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.1010   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.4515    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.6589    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.7026    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.1892    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.6551    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.4699   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.0631    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.0139    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.6452    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    1.1215    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.7656   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.3694   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.9847   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.1414   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    2.0000    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.3415    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    1.0574    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    0.7000    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -0.8520    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -1.4069   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.1487   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.9630   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    2.5724   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    3.0297   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.4949   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    1.6847   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.2574   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.4308    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1626    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.5733    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.2890    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.3861    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.0394   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -2.6902    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -3.2191    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.5118    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.7746    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    1.0158   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.1192   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -1.9713   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -0.2744   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1240   -1.0905 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
 20 21  1  0
 21 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
 22 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈N₂O

Average Molecular Weight

336.479

Monoisotopic Molecular Weight

336.22016353

IUPAC Name

14-(1H-imidazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

Traditional Name

14-(imidazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2N1C=CN=C1

InChI Identifier

InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h6,11-14,17-19H,3-5,7-10H2,1-2H3

InChI Key

JBDFGDJIQMKOLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
Oxosteroid
3-oxosteroid
Cyclohexenone
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Cyclic ketone
Ketone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (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	4.83	ALOGPS
logP	3.63	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.08	ChemAxon
pKa (Strongest Basic)	6.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	101.57 m³·mol⁻¹	ChemAxon
Polarizability	39.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.299	30932474
DeepCCS	[M+Na]+	189.148	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2N1C=CN=C1	4205.5	Standard polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2N1C=CN=C1	3130.7	Standard non polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2N1C=CN=C1	3296.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(N3C=CN=C3)=CCC12	3076.7	Semi standard non polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(N3C=CN=C3)=CCC12	3084.3	Standard non polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one,1TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(N3C=CN=C3)=CCC12	3616.1	Standard polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(N3C=CN=C3)=CCC12	3319.3	Semi standard non polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(N3C=CN=C3)=CCC12	3314.9	Standard non polar	33892256
17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one,1TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(N3C=CN=C3)=CCC12	3762.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0739000000-56791d66b8c492d32e2b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 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 - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 10V, Positive-QTOF	splash10-000i-0009000000-d0c315d5049ea89aa68d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 20V, Positive-QTOF	splash10-00rj-0797000000-6210bfd5572aca81bf17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 40V, Positive-QTOF	splash10-0avl-3920000000-8ea59c0cf2381201c787	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 10V, Negative-QTOF	splash10-000i-0009000000-5375d436676c5b6df75e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 20V, Negative-QTOF	splash10-000i-0009000000-dcd44cc35facfa3414f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one 40V, Negative-QTOF	splash10-00lu-4179000000-995c7d75eda42fba26db	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

13419001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18431070

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 17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one (HMDB0249985)

MOL for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

3D MOL for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

3D SDF for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

3D-SDF for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

PDB for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

3D PDB for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

SMILES for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

INCHI for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

Structure for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

3D Structure for HMDB0249985 (17-(1h-Imidazol-1-yl)androsta-4,16-diene-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra