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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000523

Secondary Accession Numbers

HMDB00523

Metabolite Identification

Common Name

5-Androstene-3b,16b,17a-triol

Description

5-Androstene-3b,16b,17a-triol 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. Thus, 5-androstene-3b,16b,17a-triol is considered to be a steroid. Based on a literature review a small amount of articles have been published on 5-Androstene-3b,16b,17a-triol.

Structure

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

5-Androstene-3b,16b,17a-triol.mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7617   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8808    0.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0473    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 18 19  1  1  0  0  0
  1 20  1  1  0  0  0
 11 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END

HMDB0000523
     RDKit          3D
5-Androstene-3b,16b,17a-triol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.8331   -1.4954    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2762   -1.6809   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5635    1.7849    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.7494    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.8064    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.6836   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
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  4 28  1  0
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  5 30  1  6
  6 31  1  1
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 18 48  1  0
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 20 50  1  0
 21 51  1  6
 22 52  1  0
M  END

5-Androstene-3b,16b,17a-triol.mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4762   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8808    0.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0473    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
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 18 19  1  1  0  0  0
  1 20  1  1  0  0  0
 11 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000523

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <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/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
GUGSXATYPSGVAY-CUZKMJQKSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80365040414216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,13S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,13,14-triol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.723273742666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159249456373555

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623893402267957

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926341

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
86.84269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-androstene-3b,16b,17a-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000523
     RDKit          3D
5-Androstene-3b,16b,17a-triol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.8331   -1.4954    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.6308   -0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4862   -1.3819   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.6809   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.3698   -0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5040    0.4489    0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0984    1.8041    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.7849    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.7494    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.8064    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.6836   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7311    0.7459   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -0.5294   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.2506   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -0.5330    0.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5409   -1.3812    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.6623   -0.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8695    1.3401    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.0283   -0.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1609    0.6044    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.0411   -1.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1481    0.6382   -2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9408   -1.4534    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.2854    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.3550   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.8197   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -2.0467    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.4746   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.1643   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.0497    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    2.5242    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    2.2790    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    2.7236    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -0.0880    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    1.7557    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    1.6085   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    1.6715    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -1.2273   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -0.2381   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.6105   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -2.1915   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.5467    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.8040    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.3495    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    1.2216   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    0.9454    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    2.4229    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.9724   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    0.9712    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -0.7625   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    1.6186   -2.2579 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  2  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  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  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  6
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  6
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  6
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5-Androstene-3b,16b,17a-triol.mol                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.622  -2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.622  -0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.289  -0.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.289  -3.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.955  -2.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.621  -3.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.713  -2.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -0.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.046  -0.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.511  -0.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.416   0.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.511   1.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.046   1.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.046   2.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.713   2.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.621   1.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.621  -0.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.955  -0.970   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.955   0.570   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.956  -3.280   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.956   0.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.987   3.280   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.621  -1.740   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.713   0.570   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.046  -1.740   0.000  0.00  0.00           H+0
CONECT    1    2    4   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2   18                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   24                                             
CONECT    9    8   10   13   25                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18   23                                             
CONECT   18   17    3    5   19                                             
CONECT   19   18                                                            
CONECT   20    1                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   17                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0000523
HETATM    1  C1  UNL     1      -2.833  -1.495   0.647  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.452  -0.631  -0.506  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.486  -1.382  -1.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.276  -1.681  -0.477  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.422  -0.370  -0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.504   0.449   0.670  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.098   1.804   0.949  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.564   1.785   1.124  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.281   0.749   0.870  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.780   0.806   1.075  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.322   0.684  -0.335  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.731   0.746  -0.230  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.873  -0.529  -1.048  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.689  -1.251  -0.552  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.779  -0.533   0.385  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.541  -1.381   1.653  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.764   0.662  -0.085  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.869   1.340   0.635  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.084   1.028  -0.240  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.161   0.604   0.499  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.619  -0.041  -1.232  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.148   0.638  -2.351  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.664  -2.579   0.374  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.941  -1.453   0.864  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.319  -1.285   1.585  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.937  -2.355  -1.633  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.172  -0.820  -2.256  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.699  -2.047   0.497  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.341  -2.475  -0.882  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.488   0.164  -1.199  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.699  -0.050   1.627  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.100   2.524   0.112  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.405   2.279   1.839  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.020   2.724   1.492  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.080  -0.088   1.627  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.095   1.756   1.501  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.043   1.609  -0.896  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.909   1.671   0.119  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.764  -1.227  -1.102  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.738  -0.238  -2.135  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.101  -1.611  -1.427  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.032  -2.192  -0.046  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.584  -1.547   2.056  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.019  -0.804   2.421  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.102  -2.349   1.403  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.562   1.222  -1.022  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.044   0.945   1.660  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.692   2.423   0.724  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.356   1.972  -0.774  1.00  0.00           H  
HETATM   50  H28 UNL     1      -6.006   0.971   0.098  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.416  -0.763  -1.460  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.186   1.619  -2.258  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    9   34
CONECT    9   10   15
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16
CONECT   16   43   44   45
CONECT   17   18   46
CONECT   18   19   47   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   51
CONECT   22   52
END

HMDB0000523
     RDKit          3D
5-Androstene-3b,16b,17a-triol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.8331   -1.4954    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.6308   -0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4862   -1.3819   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.6809   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.3698   -0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5040    0.4489    0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0984    1.8041    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.7849    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.7494    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.8064    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.6836   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7311    0.7459   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -0.5294   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.2506   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -0.5330    0.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5409   -1.3812    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.6623   -0.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8695    1.3401    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.0283   -0.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1609    0.6044    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.0411   -1.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1481    0.6382   -2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -2.5787    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -1.4534    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.2854    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.3550   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.8197   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -2.0467    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.4746   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.1643   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.0497    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    2.5242    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    2.2790    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    2.7236    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -0.0880    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    1.7557    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    1.6085   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    1.6715    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -1.2273   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -0.2381   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.6105   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -2.1915   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.5467    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.8040    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.3495    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    1.2216   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    0.9454    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    2.4229    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.9724   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    0.9712    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -0.7625   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    1.6186   -2.2579 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  2  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  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  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  6
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  6
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  6
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₃

Average Molecular Weight

306.4397

Monoisotopic Molecular Weight

306.219494826

IUPAC Name

(1S,2R,5S,10R,11S,13S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,13,14-triol

Traditional Name

5-androstene-3b,16b,17a-triol

CAS Registry Number

25126-70-9

SMILES

[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

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/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1

InChI Key

GUGSXATYPSGVAY-CUZKMJQKSA-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-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
16-beta-hydroxysteroid
16-hydroxysteroid
3-beta-hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C19 steroids (androgens) and derivatives (LMST02020098 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0000523)

Biofluid or Excreta

Urine (HMDB: HMDB0000523)

Tissue substructure

Hepatic tissue (HMDB: HMDB0000523)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000523)

Source

Endogenous

Endogenous (HMDB: HMDB0000523)

Animal

Animal (HMDB: HMDB0000523)

Exogenous

Food

Food (HMDB: HMDB0000523)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0000523)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0000523)

Cellular process

Cell signaling (HMDB: HMDB0000523)

System process

Reproduction (HMDB: HMDB0000523)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0000523)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000523)

Molecular messenger

Hormone (HMDB: HMDB0000523)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000523)

Emulsifier (HMDB: HMDB0000523)

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	0.19 g/L	ALOGPS
logP	2.17	ALOGPS
logP	1.72	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.84 m³·mol⁻¹	ChemAxon
Polarizability	35.8 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]+	172.903	31661259
DarkChem	[M-H]-	168.87	31661259
AllCCS	[M+H]+	179.423	32859911
AllCCS	[M-H]-	180.783	32859911
DeepCCS	[M-2H]-	207.558	30932474
DeepCCS	[M+Na]+	181.609	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.5	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Androstene-3b,16b,17a-triol	[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2795.2	Standard polar	33892256
5-Androstene-3b,16b,17a-triol	[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2693.2	Standard non polar	33892256
5-Androstene-3b,16b,17a-triol	[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2815.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Androstene-3b,16b,17a-triol,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O	2749.7	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O[Si](C)(C)C	2766.9	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O	2736.0	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O	2795.8	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C	2840.8	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O[Si](C)(C)C	2820.8	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C	2832.6	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O	3041.1	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3060.2	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O)[C@@H](O)[C@@]4(C)CC[C@@H]32)C1	3032.2	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@]4(C)CC[C@@H]32)C1	3338.3	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C	3399.5	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3368.4	Semi standard non polar	33892256
5-Androstene-3b,16b,17a-triol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3617.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0090000000-92a740780401e8faa587	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1013980000-19f683f12fe72ee4fbe8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Androstene-3b,16b,17a-triol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - 5-Androstene-3b,16b,17a-triol 10V, Positive-QTOF	splash10-052r-0094000000-fd24b7644323a9a8e64a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 20V, Positive-QTOF	splash10-0079-0191000000-ee6440f64ac2ade69d3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 40V, Positive-QTOF	splash10-022c-3690000000-93ef29ee24b8ab4da986	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 10V, Negative-QTOF	splash10-0a4i-0039000000-575557def76fdbc5c613	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 20V, Negative-QTOF	splash10-0a4r-0089000000-bde6dc328afc8b9ae9c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 40V, Negative-QTOF	splash10-059i-0090000000-88f0d959751e79a1e382	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 10V, Negative-QTOF	splash10-0a4i-0009000000-a47a32e502bdb7f0b448	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 20V, Negative-QTOF	splash10-0a4i-0049000000-520068843a797c5fce13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 40V, Negative-QTOF	splash10-0py0-0097000000-2eb4bc803bec5671cb71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 10V, Positive-QTOF	splash10-0a4r-0089000000-9b686589b3ff478d194e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 20V, Positive-QTOF	splash10-05g1-0962000000-19f3c0d5ec8146c37421	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Androstene-3b,16b,17a-triol 40V, Positive-QTOF	splash10-0002-2930000000-88bac32bf4cdeadf6505	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB022091

KNApSAcK ID

Not Available

Chemspider ID

13628101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5508

PubChem Compound

21252251

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

Huffman, Max N.; Lott, Mary Harriett. Steric structure of estriol and related steroids. Journal of the American Chemical Society (1947), 69 1835.

Material Safety Data Sheet (MSDS)

Not Available

General References

Laatikainen T: Identification of C19O3 steroids in the mono- and disulfate fractions of human bile. Steroids. 1970 Jan;15(1):139-50. [PubMed:5410667 ]
Begue RJ, Desgres J, Padieu P, Gustafsson JA: Method of analysis of urinary steroids of human pregnancy by GLC and GC-MS of sephadex LH-20 chromatographic fractions. J Chromatogr Sci. 1974 Dec;12(12):763-6. [PubMed:4452739 ]
Shackleton CH, Gustafsson JA: Steroids in newborns and infants identification by combined gas chromatography-mass spectrometry of the major steroids excreted by a newborn chimpanzee (Pan troglodytes). Steroids. 1971 Aug;18(2):175-86. [PubMed:5126818 ]

Showing metabocard for 5-Androstene-3b,16b,17a-triol (HMDB0000523)

MOL for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

3D MOL for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

3D SDF for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

3D-SDF for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

PDB for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

3D PDB for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

SMILES for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

INCHI for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

Structure for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

3D Structure for HMDB0000523 (5-Androstene-3b,16b,17a-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra