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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:50:07 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013156

Secondary Accession Numbers

HMDB13156

Metabolite Identification

Common Name

16-alpha-Hydroxyandrosterone

Description

16-alpha-Hydroxyandrosterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 16-alpha-Hydroxyandrosterone.

Structure

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

HMDB0013156
     RDKit          3D
16-alpha-Hydroxyandrosterone
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.9886   -0.9747   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    0.2655   -0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7932    1.2431   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.0347   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.3004   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.3111    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.6616    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.8313    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -0.3797    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.2117    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    0.5014   -0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9548    1.5936   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.9092   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3189   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.7037   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4280   -2.2558   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.0812    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.7790    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.0399    1.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6958    0.7433    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.8358   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    1.7897   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.9198   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.0814   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.8648   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.2715   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.2397   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.1744   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.8943   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.0405   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -1.3217    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6710    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.3581    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    1.7884    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.8321    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -1.1972    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -1.1844    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.3850    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -0.1898   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925    1.2343    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.8061   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.0886   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.1147   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.1670   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -2.6400    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.5829   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -2.5673   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.0893    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.8221    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.7197    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329   -0.7360    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    0.1005    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 17  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
M  END


  Mrv0541 02251208172D          

 22 25  0  0  1  0            999 V2000
    5.0979  -13.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0979  -14.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834  -14.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690  -13.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690  -14.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5269  -13.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269  -14.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124  -14.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415  -11.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2415  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269  -11.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125  -11.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260  -11.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110  -12.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0261  -13.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979  -12.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277  -11.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810  -10.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545  -14.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360  -12.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
  1 18  1  1  0  0  0
 11 19  1  1  0  0  0
 20 15  2  0  0  0  0
  6 21  1  6  0  0  0
 16 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0013156

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1C[C@@H](O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-16,20-21H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16-,18+,19+/m1/s1

> <INCHI_KEY>
HLQYTKUIIJTNHH-LIEJGXIJSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31926516028542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.896218616

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321120493

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382232174468555

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569561658047151

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.30109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013156
     RDKit          3D
16-alpha-Hydroxyandrosterone
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.9886   -0.9747   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    0.2655   -0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7932    1.2431   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.0347   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.3004   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.3111    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.6616    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.8313    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -0.3797    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.2117    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    0.5014   -0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9548    1.5936   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.9092   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3189   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.7037   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4280   -2.2558   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.0812    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.7790    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.0399    1.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6958    0.7433    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.8358   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    1.7897   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.9198   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.0814   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.8648   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.2715   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.2397   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.1744   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.8943   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.0405   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -1.3217    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6710    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.3581    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    1.7884    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.8321    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -1.1972    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -1.1844    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.3850    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -0.1898   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925    1.2343    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.8061   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.0886   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.1147   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.1670   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -2.6400    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.5829   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -2.5673   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.0893    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.8221    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.7197    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329   -0.7360    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    0.1005    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 17  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       9.516 -24.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.516 -26.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.182 -23.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.182 -26.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.849 -24.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.849 -26.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.184 -24.631   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.184 -26.171   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.850 -23.861   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.850 -26.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.517 -22.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.517 -23.861   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.184 -21.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.850 -22.321   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.982 -21.845   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.887 -23.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.982 -24.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.516 -23.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.678 -20.789   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.458 -20.380   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.515 -26.941   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.427 -23.091   0.000  0.00  0.00           O+0
CONECT    1    3    9    2   18                                             
CONECT    2    4   10    1                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   21                                                  
CONECT    7    8   12    9                                                  
CONECT    8    7   10                                                       
CONECT    9    1    7   14                                                  
CONECT   10    8    2                                                       
CONECT   11   13   15   12   19                                             
CONECT   12    7   11   17                                                  
CONECT   13   11   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11   16   20                                                  
CONECT   16   15   17   22                                                  
CONECT   17   12   16                                                       
CONECT   18    1                                                            
CONECT   19   11                                                            
CONECT   20   15                                                            
CONECT   21    6                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0013156
HETATM    1  C1  UNL     1      -2.989  -0.975  -1.266  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.646   0.266  -0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.793   1.243  -1.243  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.322   1.035  -1.101  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.003  -0.300  -0.482  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.618  -0.311   0.896  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.142   0.662   1.767  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.574   0.831   1.514  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.151  -0.380   0.794  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.629  -0.212   0.643  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.112   0.501  -0.555  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.955   1.594  -0.234  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.035   0.909  -1.510  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.179  -0.319  -1.718  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.421  -0.704  -0.470  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.428  -2.256  -0.510  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.023   0.081   0.834  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.040  -0.779   1.501  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.324  -0.040   1.093  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.696   0.743   2.202  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.941   0.836  -0.046  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.509   1.790  -0.507  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.712  -1.920  -0.792  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.104  -1.081  -1.450  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.599  -0.865  -2.323  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.107   2.271  -0.889  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.129   1.240  -2.320  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.117   1.174  -2.112  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.075   1.894  -0.497  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.527  -1.041  -1.159  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.438  -1.322   1.367  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.357   1.671   1.674  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.093   0.358   2.830  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.891   1.788   1.057  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.101   0.832   2.519  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.015  -1.197   1.547  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.160  -1.184   0.761  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.966   0.385   1.544  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.794  -0.190  -1.135  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.692   1.234   0.321  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.490   1.806  -1.261  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.541   1.089  -2.503  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.928  -1.115  -2.019  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.562  -0.167  -2.599  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.218  -2.640   0.505  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.423  -2.583  -0.866  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.612  -2.567  -1.172  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.157   1.089   1.340  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.048  -1.822   1.218  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.881  -0.720   2.601  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.133  -0.736   0.853  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.025   0.101   2.883  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   17   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   15   30
CONECT    6    7   17   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   15   36
CONECT   10   11   37   38
CONECT   11   12   13   39
CONECT   12   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   22
END

HMDB0013156
     RDKit          3D
16-alpha-Hydroxyandrosterone
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.9886   -0.9747   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    0.2655   -0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7932    1.2431   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.0347   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.3004   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.3111    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.6616    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.8313    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -0.3797    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.2117    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    0.5014   -0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9548    1.5936   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.9092   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3189   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.7037   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4280   -2.2558   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.0812    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.7790    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.0399    1.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6958    0.7433    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.8358   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    1.7897   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.9198   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.0814   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.8648   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.2715   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.2397   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.1744   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.8943   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.0405   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -1.3217    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6710    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.3581    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    1.7884    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.8321    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -1.1972    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -1.1844    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.3850    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -0.1898   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925    1.2343    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.8061   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.0886   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.1147   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.1670   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -2.6400    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.5829   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -2.5673   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.0893    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.8221    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.7197    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329   -0.7360    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    0.1005    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 17  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-a-Hydroxyandrosterone	Generator
16-Α-hydroxyandrosterone	Generator

Chemical Formula

C₁₉H₃₀O₃

Average Molecular Weight

306.4397

Monoisotopic Molecular Weight

306.219494826

IUPAC Name

(2S,5R,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

Traditional Name

(2S,5R,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1C[C@@H](O)C2=O

InChI Identifier

InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-16,20-21H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16-,18+,19+/m1/s1

InChI Key

HLQYTKUIIJTNHH-LIEJGXIJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-alpha-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0013156)
Cell membrane (HMDB: HMDB0013156)

Biofluid or Excreta

Urine (HMDB: HMDB0013156)

Tissue substructure

Hepatic tissue (HMDB: HMDB0013156)

Cellular substructure

Extracellular (HMDB: HMDB0013156)
Membrane (HMDB: HMDB0013156)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013156)

Source

Endogenous

Endogenous (HMDB: HMDB0013156)

Animal

Animal (HMDB: HMDB0013156)

Exogenous

Food

Food (HMDB: HMDB0013156)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013156)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0013156)

Cellular process

Cell signaling (HMDB: HMDB0013156)

System process

Reproduction (HMDB: HMDB0013156)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013156)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013156)

Molecular messenger

Signaling molecule (HMDB: HMDB0013156)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013156)

Emulsifier (HMDB: HMDB0013156)

Physical Properties

State

Solid

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	0.058 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.3 m³·mol⁻¹	ChemAxon
Polarizability	35.32 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]+	169.801	31661259
DarkChem	[M-H]-	166.492	31661259
DeepCCS	[M-2H]-	212.04	30932474
DeepCCS	[M+Na]+	187.54	30932474
AllCCS	[M+H]+	178.9	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16-alpha-Hydroxyandrosterone	C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1C[C@@H](O)C2=O	2500.3	Standard polar	33892256
16-alpha-Hydroxyandrosterone	C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1C[C@@H](O)C2=O	2675.0	Standard non polar	33892256
16-alpha-Hydroxyandrosterone	C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1C[C@@H](O)C2=O	2714.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16-alpha-Hydroxyandrosterone,1TMS,isomer #1	C[C@]12CCC3C(CCC4C[C@H](O[Si](C)(C)C)CC[C@@]43C)C1C[C@@H](O)C2=O	2759.8	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,1TMS,isomer #2	C[C@]12CCC3C(CCC4C[C@H](O)CC[C@@]43C)C1C[C@@H](O[Si](C)(C)C)C2=O	2794.7	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,1TMS,isomer #3	C[C@]12CCC3C(CCC4C[C@H](O)CC[C@@]43C)C1CC(O)=C2O[Si](C)(C)C	2747.0	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,2TMS,isomer #1	C[C@]12CCC3C(CCC4C[C@H](O[Si](C)(C)C)CC[C@@]43C)C1C[C@@H](O[Si](C)(C)C)C2=O	2766.8	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,2TMS,isomer #2	C[C@]12CCC3C(CCC4C[C@H](O[Si](C)(C)C)CC[C@@]43C)C1CC(O)=C2O[Si](C)(C)C	2752.0	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,2TMS,isomer #3	C[C@]12CCC3C(CCC4C[C@H](O)CC[C@@]43C)C1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	2798.5	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4C[C@H](O[Si](C)(C)C)CC[C@@]43C)C1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	2786.3	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4C[C@H](O[Si](C)(C)C)CC[C@@]43C)C1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	2732.7	Standard non polar	33892256
16-alpha-Hydroxyandrosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4C[C@H](O[Si](C)(C)C)CC[C@@]43C)C1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C	3058.9	Standard polar	33892256
16-alpha-Hydroxyandrosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C(CCC3C4C[C@@H](O)C(=O)[C@@]4(C)CCC32)C1	3010.4	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]2(C)C1=O	3046.7	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)CC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C	3002.9	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C(CCC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@]4(C)CCC32)C1	3242.6	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)CC2C3CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@]12C	3214.0	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC3C(CCC4C[C@H](O)CC[C@@]43C)C2C1	3288.0	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC3C(CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)C2C1	3440.2	Semi standard non polar	33892256
16-alpha-Hydroxyandrosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC3C(CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)C2C1	3317.2	Standard non polar	33892256
16-alpha-Hydroxyandrosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC3C(CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)C2C1	3357.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16-alpha-Hydroxyandrosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-0090000000-4b07c493b2c4917a8ca1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-alpha-Hydroxyandrosterone GC-MS (2 TMS) - 70eV, Positive	splash10-0079-2225900000-6be4acc4ac56a9b2c55c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-alpha-Hydroxyandrosterone 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 - 16-alpha-Hydroxyandrosterone 10V, Positive-QTOF	splash10-052r-0095000000-66371f1beb617d4826ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 20V, Positive-QTOF	splash10-0550-0191000000-5e19e7364ce029fbb42a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 40V, Positive-QTOF	splash10-00fr-2490000000-c6392bf81728b0bc0dda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 10V, Negative-QTOF	splash10-0a4i-0029000000-47026cb4adce283d75e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 20V, Negative-QTOF	splash10-0a4i-0069000000-adfdec7ced771a0f5c98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 40V, Negative-QTOF	splash10-001a-0090000000-b87bb5052c37e7df16c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 10V, Negative-QTOF	splash10-0a4i-0009000000-a47a32e502bdb7f0b448	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 20V, Negative-QTOF	splash10-0a4i-0019000000-032ab23563b1222d58a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 40V, Negative-QTOF	splash10-0udi-0069000000-1327fe319f04c929d3e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 10V, Positive-QTOF	splash10-0a4r-0059000000-9e9baf89160d9da4f7d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 20V, Positive-QTOF	splash10-052k-0793000000-50e424529915026f38b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-alpha-Hydroxyandrosterone 40V, Positive-QTOF	splash10-052e-6910000000-3a028ac571966456b287	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

8461836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10286367

PDB ID

Not Available

ChEBI ID

173260

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 16-alpha-Hydroxyandrosterone (HMDB0013156)

MOL for HMDB0013156 (16-alpha-Hydroxyandrosterone)

3D MOL for HMDB0013156 (16-alpha-Hydroxyandrosterone)

3D SDF for HMDB0013156 (16-alpha-Hydroxyandrosterone)

3D-SDF for HMDB0013156 (16-alpha-Hydroxyandrosterone)

PDB for HMDB0013156 (16-alpha-Hydroxyandrosterone)

3D PDB for HMDB0013156 (16-alpha-Hydroxyandrosterone)

SMILES for HMDB0013156 (16-alpha-Hydroxyandrosterone)

INCHI for HMDB0013156 (16-alpha-Hydroxyandrosterone)

Structure for HMDB0013156 (16-alpha-Hydroxyandrosterone)

3D Structure for HMDB0013156 (16-alpha-Hydroxyandrosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra