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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 19:11:36 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034369

Secondary Accession Numbers

HMDB34369

Metabolite Identification

Common Name

(3beta,5alpha)-3-Hydroxypregn-16-en-20-one

Description

(3beta,5alpha)-3-Hydroxypregn-16-en-20-one, also known as 3beta-hydroxy-5alpha-pregn-16-en-20-one or 16-pregnenolone, belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton (3beta,5alpha)-3-Hydroxypregn-16-en-20-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

HMDB0034369
     RDKit          3D
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.2840   -0.7576   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.1829    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    0.8692    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.3669    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.2283    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.1730    2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.0797    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -0.1543    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.9880    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5704    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.6403    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    0.0216    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -0.1689   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -1.0252   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -0.8690   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -1.1851   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.0902   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.0630   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.1646   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.7897   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    0.1132   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.3289    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.8228    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -0.5795   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236   -0.6927   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -1.8336   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.8624    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    1.1609    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    2.1105    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -0.8984    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -1.0893    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.9203    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.1298    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    1.2608    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.4842    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.7435    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.9225    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.7170    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.7621   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.4649   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.3305   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -1.8787   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2378    2.0135   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.3716   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.1768   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    0.9400   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    1.7524   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.8018   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7608   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -1.9836    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.1150   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.3628    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
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 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv0541 05061307462D          

 23 26  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034369

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3

> <INCHI_KEY>
SFXPZLCQRZASKK-UHFFFAOYSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28546224927087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethan-1-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.8373256346666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.657370292103057

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639632111979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3568373701393268

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.78259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034369
     RDKit          3D
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.2840   -0.7576   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.1829    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    0.8692    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.3669    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.2283    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.1730    2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.0797    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -0.1543    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.9880    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5704    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9659    0.0216    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7118   -1.0252   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7022    0.0902   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.0630   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.1646   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.7897   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    0.1132   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.3289    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.8228    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -0.5795   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1169    1.1609    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2378    2.0135   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.3716   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.1768   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7887    1.7524   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.8018   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7608   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -1.9836    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.1150   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.3628    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17   22                                                  
CONECT   14    4   12   20                                                  
CONECT   15    8   12   23                                                  
CONECT   16    5   18   19                                                  
CONECT   17    6   13   21                                                  
CONECT   18    7   16   21                                                  
CONECT   19    9   16   20                                                  
CONECT   20    2   10   14   19                                             
CONECT   21    3   11   17   18                                             
CONECT   22   13                                                            
CONECT   23   15                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0034369
HETATM    1  C1  UNL     1       5.284  -0.758  -1.086  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.019   0.183   0.004  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.022   0.869   0.406  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.741   0.367   0.620  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.518   1.228   1.611  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.092   1.173   2.022  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.534  -0.080   1.447  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.101  -0.154   1.169  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.628   0.988   1.845  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.084   0.570   1.888  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.580   0.640   0.463  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.966   0.022   0.499  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.602  -0.169  -0.827  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.712  -1.025  -0.618  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.691  -0.869  -1.792  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.377  -1.185  -1.112  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.702   0.090  -0.576  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.753   1.063  -1.771  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.275  -0.165  -0.288  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.676   0.790  -0.977  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.025   0.113  -1.037  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.464  -0.329   0.288  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.806  -1.823   0.210  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.299  -0.579  -1.552  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.524  -0.693  -1.870  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.335  -1.834  -0.751  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.242   1.862   2.048  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.117   1.161   3.153  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.626   2.111   1.754  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.794  -0.898   2.189  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.364  -1.089   1.592  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.589   1.920   1.248  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.305   1.130   2.894  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.693   1.261   2.500  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.182  -0.484   2.230  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.778   1.744   0.296  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.896  -0.923   1.039  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.615   0.717   1.106  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.065   0.762  -1.253  1.00  0.00           H  
HETATM   40  H17 UNL     1      -6.428  -0.465  -0.216  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.532  -0.331  -2.741  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.091  -1.879  -2.105  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.659  -1.576  -1.885  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.512  -1.907  -0.305  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.489   0.588  -2.711  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.238   2.014  -1.536  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.836   1.372  -1.874  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.016  -1.177  -0.670  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.400   0.940  -2.049  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.789   1.752  -0.444  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.770   0.802  -1.511  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.909  -0.761  -1.730  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.653  -1.984   0.898  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.971  -2.115  -0.820  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.948  -2.363   0.686  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5    5   22
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8   22   30
CONECT    8    9   19   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   17   36
CONECT   12   13   37   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   19
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23
CONECT   23   53   54   55
END

HMDB0034369
     RDKit          3D
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.2840   -0.7576   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.1829    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    0.8692    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.3669    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.2283    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.1730    2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.0797    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -0.1543    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.9880    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.5704    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.6403    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    0.0216    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -0.1689   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -1.0252   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -0.8690   -1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -1.1851   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.0902   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.0630   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.1646   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.7897   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    0.1132   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.3289    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.8228    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -0.5795   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236   -0.6927   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -1.8336   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.8624    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    1.1609    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    2.1105    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -0.8984    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -1.0893    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.9203    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.1298    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    1.2608    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.4842    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.7435    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.9225    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.7170    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.7621   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.4649   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.3305   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -1.8787   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -1.5757   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -1.9067   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.5879   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.0135   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.3716   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.1768   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    0.9400   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    1.7524   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.8018   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7608   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -1.9836    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.1150   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.3628    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5a)-3-Hydroxypregn-16-en-20-one	Generator
(3Β,5α)-3-hydroxypregn-16-en-20-one	Generator
16-Pregnenolone	HMDB
16-Pregnolone	HMDB
3-Hydroxy-(3beta,5alpha)-pregn-16-en-20-one	HMDB
3beta-Hydroxy-5alpha-pregn-16-en-20-one	HMDB
16-Pregnolone, (3alpha,5beta)-isomer	HMDB
3 beta-Hydroxy-5 alpha-pregn-16-en-20-one	HMDB
16-Pregnolone, (3alpha,5alpha)-isomer	HMDB

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Weight

316.4776

Monoisotopic Molecular Weight

316.240230268

IUPAC Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethan-1-one

Traditional Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethanone

CAS Registry Number

566-61-0

SMILES

CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3

InChI Key

SFXPZLCQRZASKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034369)
Cell membrane (HMDB: HMDB0034369)

Biofluid or Excreta

Blood (HMDB: HMDB0034369)
Urine (HMDB: HMDB0034369)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034369)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0034369)

Cellular substructure

Extracellular (HMDB: HMDB0034369)
Membrane (HMDB: HMDB0034369)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034369)

Source

Endogenous

Endogenous (HMDB: HMDB0034369)

Plant

Plant (HMDB: HMDB0034369)

Animal

Animal (HMDB: HMDB0034369)

Exogenous

Food

Food (HMDB: HMDB0034369)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034369)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034369)

Cellular process

Cell signaling (HMDB: HMDB0034369)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034369)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034369)

Nutrient

Nutrient (HMDB: HMDB0034369)

Molecular messenger

Signaling molecule (HMDB: HMDB0034369)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034369)

Emulsifier (HMDB: HMDB0034369)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 209 °C	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	0.0057 g/L	ALOGPS
logP	4.49	ALOGPS
logP	3.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	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	1	ChemAxon
Refractivity	93.78 m³·mol⁻¹	ChemAxon
Polarizability	38.29 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]+	175.357	31661259
DarkChem	[M-H]-	169.808	31661259
DeepCCS	[M-2H]-	207.03	30932474
DeepCCS	[M+Na]+	182.257	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one	CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2869.1	Standard polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one	CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2525.3	Standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one	CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2897.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,1TMS,isomer #1	CC(=O)C1=CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2768.6	Semi standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2745.7	Semi standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2764.9	Semi standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2683.0	Standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,1TBDMS,isomer #1	CC(=O)C1=CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3034.8	Semi standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3017.1	Semi standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3255.4	Semi standard non polar	33892256
(3beta,5alpha)-3-Hydroxypregn-16-en-20-one,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3175.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmr-0292000000-e8fd6b8a885717bb6e45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3359000000-62f458f6522326600475	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-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 - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 10V, Positive-QTOF	splash10-00kb-0095000000-9de4ee98242208469b32	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 20V, Positive-QTOF	splash10-05mk-0291000000-7139d698df402fdcc129	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 40V, Positive-QTOF	splash10-0fbl-1190000000-bad0d72df1d5b721720c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 10V, Negative-QTOF	splash10-014i-0039000000-4cb95f8aa549e665405e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 20V, Negative-QTOF	splash10-01b9-0095000000-de0329b0b677a43e5d3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 40V, Negative-QTOF	splash10-0aba-0090000000-08514e19fecb39253f52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 10V, Positive-QTOF	splash10-014i-0039000000-d28a0d8d5e4a9cb39041	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 20V, Positive-QTOF	splash10-00or-1943000000-42e17fba33daa3c529e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 40V, Positive-QTOF	splash10-0a4m-6910000000-18d999b21df1a5326adc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 10V, Negative-QTOF	splash10-014i-0009000000-be6e06313d0abca8e664	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 20V, Negative-QTOF	splash10-014i-0039000000-3a3ad7c1d6c7db35a821	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha)-3-Hydroxypregn-16-en-20-one 40V, Negative-QTOF	splash10-015i-0096000000-55cc90d49b75211a2ded	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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 and Quantified	0.000411-0.00657 uM	Adult (>18 years old)	Male	Normal	K&S Clinical...	details
Blood	Detected and Quantified	0.000221-0.00594 uM	Adult (>18 years old)	Female	Normal	K&S Clinical...	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

FDB012743

KNApSAcK ID

Not Available

Chemspider ID

467862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

537186

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3beta,5alpha)-3-Hydroxypregn-16-en-20-one (HMDB0034369)

MOL for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

3D MOL for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

3D SDF for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

3D-SDF for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

PDB for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

3D PDB for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

SMILES for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

INCHI for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

Structure for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

3D Structure for HMDB0034369 ((3beta,5alpha)-3-Hydroxypregn-16-en-20-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra