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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:27:29 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062677

Secondary Accession Numbers

HMDB62677

Metabolite Identification

Common Name

17beta-hydroxy-5beta-estran-3-one

Description

17beta-hydroxy-5beta-estran-3-one, also known as (5beta,17beta)-17-hydroxyestran-3-one or 17b-hydroxy-19-nor-5b-androstan-3-one, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. 17beta-hydroxy-5beta-estran-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv1652303231706272D          

 26 29  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  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
    2.8390   -1.6970    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
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   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  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   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  2  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   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
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

HMDB0062677
     RDKit          3D
17beta-hydroxy-5beta-estran-3-one
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3163    0.8722    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6327   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4177    1.6818   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    1.7030   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    0.3746   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7279    0.4749    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6125    1.6139    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.3370    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    0.1759   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    0.0797   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -0.9041   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.7978    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6568   -2.0292    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -2.0302   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.7286    0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5451   -0.7079   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5768   -1.7087   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.9799   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.4161   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5249    1.2948   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.6339    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.2282    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.0426    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.5840   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6761   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    2.3070    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.3156   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    0.0837   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.7090    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    2.5647    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    1.7627   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.2391    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.0770    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -1.9132   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.7558   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.7629    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.8953    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.2221    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -2.8375    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -2.3051   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.6204    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.6670   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.2475    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.4613   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -1.4989   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -0.9118    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3800   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.8104   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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  1  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
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
M  END

  Mrv1652303231706272D          

 26 29  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  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
    2.8390   -1.6970    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
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   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  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   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  2  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   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
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062677

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13+,14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
RHVBIEJVJWNXBU-XZVKZCCLSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.42

> <EXACT_MASS>
276.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.894016714655095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.111210512666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770544948292

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839914887138692

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062677
     RDKit          3D
17beta-hydroxy-5beta-estran-3-one
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3163    0.8722    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6327   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4177    1.6818   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    1.7030   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    0.3746   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7279    0.4749    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6125    1.6139    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.3370    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    0.1759   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    0.0797   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -0.9041   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.7978    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6568   -2.0292    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -2.0302   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.7286    0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5451   -0.7079   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5768   -1.7087   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.9799   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.4161   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5249    1.2948   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.6339    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.2282    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.0426    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.5840   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6761   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    2.3070    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.3156   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    0.0837   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.7090    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    2.5647    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    1.7627   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.2391    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.0770    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -1.9132   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.7558   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.7629    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.8953    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.2221    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -2.8375    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -2.3051   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.6204    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.6670   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.2475    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.4613   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -1.4989   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -0.9118    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3800   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.8104   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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  1  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
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      11.291  -5.332   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   25                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   25                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2    6   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0062677
HETATM    1  C1  UNL     1       2.316   0.872   1.048  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.227   0.633  -0.426  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.418   1.682  -1.095  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.043   1.703  -0.495  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.597   0.375  -0.352  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.728   0.475   0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.613   1.614   0.247  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.085   1.337   0.515  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.458   0.176  -0.335  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.540   0.080  -0.879  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.448  -0.904  -0.515  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.498  -0.798   0.675  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.657  -2.029   0.828  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.427  -2.030  -0.015  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.311  -0.729   0.098  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.545  -0.708  -0.735  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.577  -1.709  -0.381  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.922  -0.980  -0.435  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.587   0.416  -0.982  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.525   1.295  -0.436  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.116   1.634   1.231  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.402   1.228   1.519  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.643  -0.043   1.610  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.400   1.584  -2.189  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.892   2.676  -0.883  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.033   2.307   0.459  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.597   2.316  -1.197  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.049   0.084  -1.314  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.330   0.709   1.664  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.344   2.565   0.733  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.532   1.763  -0.858  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.644   2.239   0.243  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.214   1.077   1.604  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.908  -1.913  -0.452  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.904  -0.756  -1.474  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.176  -0.763   1.577  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.295  -2.895   0.493  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.430  -2.222   1.889  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.251  -2.838   0.387  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.635  -2.305  -1.074  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.612  -0.620   1.171  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.281  -0.667  -1.814  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.429  -2.248   0.554  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.626  -2.461  -1.219  1.00  0.00           H  
HETATM   45  H25 UNL     1       4.657  -1.499  -1.047  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.262  -0.912   0.619  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.647   0.380  -2.074  1.00  0.00           H  
HETATM   48  H28 UNL     1       5.385   0.810  -0.382  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   16   19
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   15   28
CONECT    6    7   12   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   11
CONECT   11   12   34   35
CONECT   12   13   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41
CONECT   16   17   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47
CONECT   20   48
END

HMDB0062677
     RDKit          3D
17beta-hydroxy-5beta-estran-3-one
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3163    0.8722    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6327   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4177    1.6818   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    1.7030   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    0.3746   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7279    0.4749    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6125    1.6139    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.3370    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    0.1759   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    0.0797   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -0.9041   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.7978    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6568   -2.0292    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -2.0302   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.7286    0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5451   -0.7079   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5768   -1.7087   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.9799   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.4161   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5249    1.2948   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.6339    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.2282    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.0426    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.5840   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6761   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    2.3070    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.3156   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    0.0837   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.7090    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    2.5647    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    1.7627   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.2391    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.0770    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -1.9132   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.7558   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.7629    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.8953    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.2221    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -2.8375    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -2.3051   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.6204    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.6670   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.2475    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.4613   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -1.4989   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -0.9118    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3800   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.8104   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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  1  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
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5beta,17beta)-17-Hydroxyestran-3-one	ChEBI
17beta-Hydroxy-19-nor-5beta-androstan-3-one	ChEBI
(5b,17b)-17-Hydroxyestran-3-one	Generator
(5Β,17β)-17-hydroxyestran-3-one	Generator
17b-Hydroxy-19-nor-5b-androstan-3-one	Generator
17Β-hydroxy-19-nor-5β-androstan-3-one	Generator
17b-Hydroxy-5b-estran-3-one	Generator
17Β-hydroxy-5β-estran-3-one	Generator

Chemical Formula

C₁₈H₂₈O₂

Average Molecular Weight

276.42

Monoisotopic Molecular Weight

276.208930142

IUPAC Name

(1R,2S,7R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

Traditional Name

(1R,2S,7R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13+,14-,15-,16+,17+,18+/m1/s1

InChI Key

RHVBIEJVJWNXBU-XZVKZCCLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-oxosteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-beta-steroid
17-hydroxysteroid
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:87333 )
17beta-hydroxy steroid (CHEBI:87333 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062677)

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	0.013 g/l	ALOGPS
LogP	2.99	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	3.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.13 m³·mol⁻¹	ChemAxon
Polarizability	32.89 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	166.118	31661259
DarkChem	[M-H]-	163.16	31661259
DeepCCS	[M-2H]-	193.521	30932474
DeepCCS	[M+Na]+	167.857	30932474
AllCCS	[M+H]+	170.3	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.2	32859911
AllCCS	[M+Na]+	174.0	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17beta-hydroxy-5beta-estran-3-one	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C	2674.2	Standard polar	33892256
17beta-hydroxy-5beta-estran-3-one	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C	2390.4	Standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C	2560.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17beta-hydroxy-5beta-estran-3-one,1TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2563.1	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,1TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O	2531.7	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,1TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CCC(O[Si](C)(C)C)=C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O	2525.9	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(O[Si](C)(C)C)=C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2587.5	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(O[Si](C)(C)C)=C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2594.3	Standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(O[Si](C)(C)C)=C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2964.1	Standard polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2586.9	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2581.9	Standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2962.8	Standard polar	33892256
17beta-hydroxy-5beta-estran-3-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	2828.8	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1	2814.2	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@H]2CC1	2781.5	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@H]23)C1	3139.5	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@H]23)C1	2977.6	Standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@H]23)C1	3191.7	Standard polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@H]2CC1	3121.7	Semi standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@H]2CC1	3032.2	Standard non polar	33892256
17beta-hydroxy-5beta-estran-3-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@H]2CC1	3193.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-hydroxy-5beta-estran-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0290000000-1baee81f3eb897e28215	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-hydroxy-5beta-estran-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-060r-3269000000-eac71a8674bf4d0893be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-hydroxy-5beta-estran-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 - 17beta-hydroxy-5beta-estran-3-one 10V, Positive-QTOF	splash10-0a6r-0090000000-d102f7856b4bfb007c1e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 20V, Positive-QTOF	splash10-0a6s-0390000000-8c3b3077297b1a57e000	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 40V, Positive-QTOF	splash10-05o0-3890000000-73f8316777c82721ef75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 10V, Negative-QTOF	splash10-004i-0090000000-b4bc2bfea6d3505780fd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 20V, Negative-QTOF	splash10-004i-0090000000-4de905206a7a997bdea5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 40V, Negative-QTOF	splash10-052g-2190000000-5d9d47c8f71aa8030792	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 10V, Negative-QTOF	splash10-004i-0090000000-4d3066b364d5c97a28e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 20V, Negative-QTOF	splash10-004i-0090000000-4d3066b364d5c97a28e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 40V, Negative-QTOF	splash10-00di-0090000000-b435cb9cc3ae2af10b08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 10V, Positive-QTOF	splash10-004i-0090000000-b7106b4c7db104fc9906	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 20V, Positive-QTOF	splash10-056r-2980000000-c599a1b13516d229772c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-hydroxy-5beta-estran-3-one 40V, Positive-QTOF	splash10-0a4j-7900000000-cbfc76d3a1a18cf5dd22	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

87333

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 17beta-hydroxy-5beta-estran-3-one (HMDB0062677)

MOL for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

3D MOL for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

3D SDF for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

3D-SDF for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

PDB for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

3D PDB for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

SMILES for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

INCHI for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

Structure for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

3D Structure for HMDB0062677 (17beta-hydroxy-5beta-estran-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra