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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:38 UTC

Update Date

2021-09-14 15:47:57 UTC

HMDB ID

HMDB0061030

Secondary Accession Numbers

HMDB61030

Metabolite Identification

Common Name

omega-hydroxyfinasteride

Description

omega-hydroxyfinasteride 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 a significant number of articles have been published on omega-hydroxyfinasteride.

Structure

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


  Mrv0541 07091309132D          

 27 30  0  0  0  0            999 V2000
    5.9957   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -2.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  4  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0061030
     RDKit          3D
omega-hydroxyfinasteride
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.9047    0.0284    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.8365    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.2388    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    0.8684   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    0.1885   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.7516   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.1285   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0411   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5331   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -2.1917   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.0430   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.3181   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -1.8352   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.6220   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.2172   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.4296   -0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    1.2292    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664    1.8387   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.4457    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.7896    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.1608    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.5497    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -0.1596    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.1824    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    1.3078   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.0435   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.2505    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    0.6315    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.2488    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -0.8755    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    2.5259    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.9445   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    2.3047    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    0.4112   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5989   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.1808   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -1.7791   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.9092   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.8149   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.8636   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.7152   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.1803    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -2.9472   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.3618   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.6346   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -2.3915   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.3700   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713    2.7636   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.1496    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.0215    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.4495    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.6324    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3365    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.3690    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    1.7693   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.8006    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.2156   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    1.3848   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.2122    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.5383    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2748    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  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
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END


  Mrv0541 07091309132D          

 27 30  0  0  0  0            999 V2000
    5.9957   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -2.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  4  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061030

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N2O3/c1-20(2,27)24-19(26)16-7-6-14-13-5-8-17-22(4,12-10-18(25)23-17)15(13)9-11-21(14,16)3/h10,12-17,27H,5-9,11H2,1-4H3,(H,23,25)(H,24,26)

> <INCHI_KEY>
LVMYOUOJYSDZSC-UHFFFAOYSA-N

> <FORMULA>
C22H34N2O3

> <MOLECULAR_WEIGHT>
374.517

> <EXACT_MASS>
374.256942964

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60062439863975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-N-(2-hydroxypropan-2-yl)-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.5563551686666672

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.410928385712905

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.318179956647018

> <JCHEM_PKA_STRONGEST_BASIC>
4.83348562555841

> <JCHEM_POLAR_SURFACE_AREA>
85.41000000000001

> <JCHEM_REFRACTIVITY>
106.39969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-N-(2-hydroxypropan-2-yl)-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061030
     RDKit          3D
omega-hydroxyfinasteride
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.9047    0.0284    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.8365    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.2388    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    0.8684   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    0.1885   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.7516   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.1285   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0411   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5331   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -2.1917   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.0430   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.3181   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -1.8352   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.6220   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.2172   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.4296   -0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    1.2292    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664    1.8387   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.4457    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.7896    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.1608    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.5497    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -0.1596    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.1824    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    1.3078   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.0435   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.2505    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    0.6315    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.2488    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -0.8755    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    2.5259    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.9445   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    2.3047    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    0.4112   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5989   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.1808   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -1.7791   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.9092   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.8149   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.8636   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.7152   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.1803    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -2.9472   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.3618   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.6346   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -2.3915   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.3700   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713    2.7636   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.1496    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.0215    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.4495    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.6324    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3365    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.3690    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    1.7693   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.8006    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.2156   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    1.3848   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.2122    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.5383    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2748    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  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
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      11.192  -5.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.463  -3.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.247  -4.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.397  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.811   2.218   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       9.302  -2.907   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.407  -1.269   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.031  -5.067   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5    8   13                                                       
CONECT    6    7   14                                                       
CONECT    7    6   16                                                       
CONECT    8    5   17                                                       
CONECT    9   11   15                                                       
CONECT   10   12   18                                                       
CONECT   11    9   21                                                       
CONECT   12   10   22                                                       
CONECT   13    5   14   15                                                  
CONECT   14    6   13   21                                                  
CONECT   15    9   13   22                                                  
CONECT   16    7   19   21                                                  
CONECT   17    8   22   23                                                  
CONECT   18   10   23   25                                                  
CONECT   19   16   24   26                                                  
CONECT   20    1    2   24   27                                             
CONECT   21    3   11   14   16                                             
CONECT   22    4   12   15   17                                             
CONECT   23   17   18                                                       
CONECT   24   19   20                                                       
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0061030
HETATM    1  C1  UNL     1       5.905   0.028   1.391  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.390   0.836   0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.141   2.239   0.724  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.415   0.868  -0.731  1.00  0.00           O  
HETATM    5  N1  UNL     1       4.213   0.189  -0.275  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.138   0.752  -0.680  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.056   2.128  -0.666  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.012  -0.041  -1.150  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.273  -1.533  -1.095  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.921  -2.192  -0.912  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.031  -1.043  -0.891  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.333  -1.318  -0.195  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.271  -1.835  -1.209  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.751  -1.622  -1.017  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.892  -0.217  -0.526  1.00  0.00           C  
HETATM   16  N2  UNL     1      -5.113   0.430  -0.685  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.646   1.229   0.175  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.866   1.839  -0.120  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.966   1.446   1.446  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.839   0.790   1.718  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.262  -0.161   0.818  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.626  -1.550   1.486  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.749  -0.160   0.659  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.296   1.182   0.261  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.017   1.308  -0.424  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.791   0.043  -0.233  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.203  -0.250   1.153  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.640   0.631   1.956  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.039  -0.249   2.027  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.443  -0.876   1.033  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.996   2.526   1.400  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.177   2.945  -0.123  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.240   2.305   1.342  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.067   0.411  -1.556  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.672   2.599  -1.483  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.720   0.181  -2.203  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.887  -1.779  -0.180  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.831  -1.909  -1.958  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.752  -2.815  -1.831  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.871  -2.864  -0.059  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.187  -0.715  -1.940  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.102  -2.180   0.511  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.128  -2.947  -1.297  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.016  -1.362  -2.197  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.198  -1.635  -2.049  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.254  -2.391  -0.431  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.156   0.370  -1.259  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.971   2.764  -0.468  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.421   2.150   2.131  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.382   1.021   2.669  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.429  -1.450   2.579  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.707  -1.632   1.359  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.005  -2.336   1.098  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.380  -0.369   1.710  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.056   1.769  -0.333  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.219   1.801   1.210  1.00  0.00           H  
HETATM   57  H30 UNL     1       0.535   2.216  -0.121  1.00  0.00           H  
HETATM   58  H31 UNL     1      -0.190   1.385  -1.532  1.00  0.00           H  
HETATM   59  H32 UNL     1       2.328  -0.212   1.260  1.00  0.00           H  
HETATM   60  H33 UNL     1       0.842   0.538   1.865  1.00  0.00           H  
HETATM   61  H34 UNL     1       0.928  -1.275   1.512  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    5
CONECT    3   31   32   33
CONECT    4   34
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   35
CONECT    8    9   26   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   26   41
CONECT   12   13   23   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   21   47
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   48
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   54
CONECT   24   25   55   56
CONECT   25   26   57   58
CONECT   26   27
CONECT   27   59   60   61
END

HMDB0061030
     RDKit          3D
omega-hydroxyfinasteride
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.9047    0.0284    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.8365    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.2388    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    0.8684   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    0.1885   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.7516   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.1285   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0411   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5331   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -2.1917   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.0430   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.3181   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -1.8352   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.6220   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.2172   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.4296   -0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    1.2292    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664    1.8387   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.4457    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.7896    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.1608    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.5497    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -0.1596    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.1824    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    1.3078   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.0435   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.2505    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    0.6315    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.2488    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   -0.8755    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    2.5259    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.9445   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    2.3047    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    0.4112   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5989   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.1808   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -1.7791   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.9092   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.8149   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.8636   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.7152   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.1803    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -2.9472   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.3618   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.6346   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -2.3915   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.3700   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713    2.7636   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.1496    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.0215    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.4495    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.6324    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3365    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.3690    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    1.7693   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.8006    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.2156   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    1.3848   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.2122    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.5383    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2748    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  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
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄N₂O₃

Average Molecular Weight

374.517

Monoisotopic Molecular Weight

374.256942964

IUPAC Name

5-hydroxy-N-(2-hydroxypropan-2-yl)-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid

Traditional Name

5-hydroxy-N-(2-hydroxypropan-2-yl)-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C22H34N2O3/c1-20(2,27)24-19(26)16-7-6-14-13-5-8-17-22(4,12-10-18(25)23-17)15(13)9-11-21(14,16)3/h10,12-17,27H,5-9,11H2,1-4H3,(H,23,25)(H,24,26)

InChI Key

LVMYOUOJYSDZSC-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

20-hydroxysteroid
Androgen-skeleton
3-hydroxysteroid
Hydroxysteroid
4-azasteroid
Azasteroid
Cyclic carboximidic acid
Alkanolamine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061030)

Organ

Kidney (HMDB: HMDB0061030)
Liver (HMDB: HMDB0061030)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061030)

Cellular substructure

Cytoplasm (HMDB: HMDB0061030)
Membrane (HMDB: HMDB0061030)

Source

Endogenous

Endogenous (HMDB: HMDB0061030)

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
Water Solubility	0.0037 g/L	ALOGPS
logP	3.6	ALOGPS
logP	3.56	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.41 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	106.4 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	185.329	31661259
DarkChem	[M-H]-	179.107	31661259
DeepCCS	[M-2H]-	219.236	30932474
DeepCCS	[M+Na]+	194.463	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	192.1	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.64 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1012 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2432.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	529.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	450.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1079.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	464.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1450.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	230.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	188.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
omega-hydroxyfinasteride	CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C	3601.1	Standard polar	33892256
omega-hydroxyfinasteride	CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C	2582.5	Standard non polar	33892256
omega-hydroxyfinasteride	CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C	2990.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
omega-hydroxyfinasteride,1TMS,isomer #1	CC(C)(N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C	3106.6	Semi standard non polar	33892256
omega-hydroxyfinasteride,1TMS,isomer #2	CC(C)(O)N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C	2980.7	Semi standard non polar	33892256
omega-hydroxyfinasteride,1TMS,isomer #3	CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C	3022.8	Semi standard non polar	33892256
omega-hydroxyfinasteride,2TMS,isomer #1	CC(C)(N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C	3051.1	Semi standard non polar	33892256
omega-hydroxyfinasteride,2TMS,isomer #2	CC(C)(N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C	3084.7	Semi standard non polar	33892256
omega-hydroxyfinasteride,2TMS,isomer #3	CC(C)(O)N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C	3005.7	Semi standard non polar	33892256
omega-hydroxyfinasteride,3TMS,isomer #1	CC(C)(N=C(O[Si](C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C	3091.9	Semi standard non polar	33892256
omega-hydroxyfinasteride,1TBDMS,isomer #1	CC(C)(N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C	3321.4	Semi standard non polar	33892256
omega-hydroxyfinasteride,1TBDMS,isomer #2	CC(C)(O)N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C	3196.5	Semi standard non polar	33892256
omega-hydroxyfinasteride,1TBDMS,isomer #3	CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C	3236.1	Semi standard non polar	33892256
omega-hydroxyfinasteride,2TBDMS,isomer #1	CC(C)(N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C	3479.5	Semi standard non polar	33892256
omega-hydroxyfinasteride,2TBDMS,isomer #2	CC(C)(N=C(O)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C	3506.9	Semi standard non polar	33892256
omega-hydroxyfinasteride,2TBDMS,isomer #3	CC(C)(O)N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C	3400.5	Semi standard non polar	33892256
omega-hydroxyfinasteride,3TBDMS,isomer #1	CC(C)(N=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N=C(O[Si](C)(C)C(C)(C)C)C=CC4(C)C3CCC12C)O[Si](C)(C)C(C)(C)C	3662.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - omega-hydroxyfinasteride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3498000000-6dfd2a1a08a27d6352e9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-hydroxyfinasteride GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2013090000-d0b455cd2b26e2d081e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-hydroxyfinasteride 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 - omega-hydroxyfinasteride 10V, Positive-QTOF	splash10-05r0-0009000000-2497e41f45c3f618818f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Positive-QTOF	splash10-0gi0-1249000000-11050a89e859716958be	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Positive-QTOF	splash10-0fkj-8890000000-e52b20bb4e955a6d3fbd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 10V, Negative-QTOF	splash10-00di-0009000000-8b4b5c41280a08680afe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Negative-QTOF	splash10-00di-5029000000-fa580807caf1113df809	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Negative-QTOF	splash10-05fr-9031000000-48452bfc8ce3a7f15008	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 10V, Positive-QTOF	splash10-004i-0019000000-7f4c1c5413047e2b8170	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Positive-QTOF	splash10-0ab9-3479000000-74525f85786d801d135a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Positive-QTOF	splash10-05fr-0960000000-e68d68c93bdc5737e636	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 10V, Negative-QTOF	splash10-0a4i-0009000000-6e9e7dd12a581f32cd2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 20V, Negative-QTOF	splash10-00di-0069000000-336d44558bd729985829	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-hydroxyfinasteride 40V, Negative-QTOF	splash10-0ab9-4093000000-a856b8d2227ec93ccccf	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

35031832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770009

PDB ID

Not Available

ChEBI ID

146201

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for omega-hydroxyfinasteride (HMDB0061030)

MOL for HMDB0061030 (omega-hydroxyfinasteride)

3D MOL for HMDB0061030 (omega-hydroxyfinasteride)

3D SDF for HMDB0061030 (omega-hydroxyfinasteride)

3D-SDF for HMDB0061030 (omega-hydroxyfinasteride)

PDB for HMDB0061030 (omega-hydroxyfinasteride)

3D PDB for HMDB0061030 (omega-hydroxyfinasteride)

SMILES for HMDB0061030 (omega-hydroxyfinasteride)

INCHI for HMDB0061030 (omega-hydroxyfinasteride)

Structure for HMDB0061030 (omega-hydroxyfinasteride)

3D Structure for HMDB0061030 (omega-hydroxyfinasteride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra