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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 18:45:57 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005962

Secondary Accession Numbers

HMDB05962

Metabolite Identification

Common Name

Dehydroandrosterone

Description

Dehydroandrosterone is a normal human androgen. It has been found dehydroandrosterone and other androgens excretion is affected by seasonal rhythms changes. In a study of patients with peptic ulcer in the stage of remission, their androgen levels were higher both in summer and winter, but in the spring their levels are higher in normal subjects. There is a high correlation between Dehydroandrosterone excretion and testosterone; this ratio is also used as an aid for a better discrimination between physiologically high and pharmacologically high ratios of testosterone in sports. (PMID: 3157236 , 9001956 , 10774538 ).

Structure

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

HMDB0005962
     RDKit          3D
Dehydroandrosterone
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.9662   -1.1324    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.3111   -0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1048   -1.0823   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.4302   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.2148   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7094    0.6600    0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0504    1.9719    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.7481    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.6257    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.5359    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0751   -0.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3632    0.8362   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.3637   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.2394   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5899   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3810   -1.5306    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.9561   -0.1193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9508    1.8109    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    1.6183   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.2271   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.3575   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -2.1017    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.3640    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -0.6779    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.3837   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.0040   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.8630   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -2.1950   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.4173   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.2327    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    2.6424   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.5275    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.5915    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.5652    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.0093    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.3531   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.6194   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -1.6166   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -2.1957   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.2989   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.7760   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -2.5090    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -1.6797    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.1561    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.4060   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.5159    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    2.8869    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250    1.8036    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    2.2933   -1.0823 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
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
M  END


  Mrv0541 02231220312D          

 24 27  0  0  1  0            999 V2000
   15.7667   -5.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7667   -6.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4812   -6.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1956   -6.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1956   -5.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4812   -4.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9101   -6.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6246   -6.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6246   -5.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9101   -4.7931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3390   -4.7931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3390   -3.9681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6246   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9101   -3.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1238   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1238   -3.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522   -6.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4253   -3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   -2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9101   -5.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1956   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6246   -4.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4253   -5.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  2  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0005962

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
FMGSKLZLMKYGDP-HKQXQEGQSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95878993379053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.361705055333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957705855663583

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505502594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972434077338853

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.65889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroandrosterone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0005962
     RDKit          3D
Dehydroandrosterone
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.9662   -1.1324    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.3111   -0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1048   -1.0823   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.4302   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.2148   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7094    0.6600    0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0504    1.9719    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.7481    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.6257    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.5359    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0751   -0.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3632    0.8362   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.3637   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.2394   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5899   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3810   -1.5306    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.9561   -0.1193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9508    1.8109    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    1.6183   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.2271   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.3575   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -2.1017    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.3640    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -0.6779    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.3837   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.0040   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.8630   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -2.1950   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.4173   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.2327    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    2.6424   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.5275    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.5915    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.5652    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.0093    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.3531   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.6194   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -1.6166   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -2.1957   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.2989   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.7760   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -2.5090    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -1.6797    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.1561    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.4060   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.5159    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    2.8869    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250    1.8036    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    2.2933   -1.0823 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
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      29.431  -9.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.431 -11.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.765 -12.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.098 -11.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.098  -9.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.765  -8.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.432 -12.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.766 -11.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.766  -9.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.432  -8.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.099  -8.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.099  -7.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.766  -6.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.432  -7.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.564  -9.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.470  -8.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.564  -6.931   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.097 -12.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      36.261  -5.876   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.040  -5.467   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0      33.432 -10.487   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      32.098  -8.177   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      34.766  -8.177   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      36.261 -10.479   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    9    5   14   21                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20                                                  
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17                                                            
CONECT   21   10                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0005962
HETATM    1  C1  UNL     1      -2.966  -1.132   0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.808  -0.311  -0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.105  -1.082  -1.412  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.722  -1.430  -0.901  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.051  -0.215  -0.468  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.709   0.660   0.507  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.050   1.972   0.638  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.503   1.748   0.718  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.140   0.626   0.430  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.630   0.536   0.557  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.265  -0.075  -0.645  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.363   0.836  -1.687  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.595  -1.364  -1.065  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.116  -1.239  -1.186  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.424  -0.590  -0.023  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.381  -1.531   1.166  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.013   0.956  -0.119  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.951   1.811   0.636  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.223   1.618  -0.209  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.120   0.227  -0.717  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.981  -0.358  -1.331  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.420  -2.102   0.592  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.035  -1.364   1.415  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.693  -0.678   1.611  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.940  -0.384  -2.277  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.614  -2.004  -1.717  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.186  -1.863  -1.771  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.830  -2.195  -0.120  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.174   0.417  -1.396  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.770   0.233   1.518  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.156   2.642  -0.221  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.284   2.527   1.549  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.119   2.592   1.049  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.017   1.565   0.669  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.833   0.009   1.496  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.316  -0.353  -0.362  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.851   1.619  -1.333  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.997  -1.617  -2.067  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.910  -2.196  -0.391  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.723  -2.299  -1.235  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.817  -0.776  -2.137  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.813  -2.509   0.852  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.342  -1.680   1.486  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.954  -1.156   2.035  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.840   1.406  -1.117  1.00  0.00           H  
HETATM   46  H25 UNL     1      -3.119   1.516   1.675  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.658   2.887   0.535  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.125   1.804   0.383  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.115   2.293  -1.082  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   17   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   15   29
CONECT    6    7   17   30
CONECT    7    8   31   32
CONECT    8    9    9   33
CONECT    9   10   15
CONECT   10   11   34   35
CONECT   11   12   13   36
CONECT   12   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   42   43   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   21
END

HMDB0005962
     RDKit          3D
Dehydroandrosterone
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.9662   -1.1324    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.3111   -0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1048   -1.0823   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.4302   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.2148   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7094    0.6600    0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0504    1.9719    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.7481    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.6257    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.5359    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0751   -0.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3632    0.8362   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.3637   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.2394   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5899   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3810   -1.5306    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.9561   -0.1193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9508    1.8109    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    1.6183   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.2271   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.3575   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -2.1017    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.3640    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -0.6779    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.3837   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.0040   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.8630   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -2.1950   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.4173   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.2327    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    2.6424   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    2.5275    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.5915    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.5652    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.0093    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.3531   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.6194   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -1.6166   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -2.1957   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.2989   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.7760   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -2.5090    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -1.6797    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.1561    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.4060   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.5159    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    2.8869    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250    1.8036    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    2.2933   -1.0823 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
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a-Hydroxy-5-androsten-17-one	HMDB
3a-Hydroxy-androst-5-en-17-one	HMDB
Androst-5-en-3a-ol-17-one	HMDB
D5-Androstene-3a-ol-17-one	HMDB
Isoandrostenolone	HMDB
Androstenolone	MeSH, HMDB
Dehydroisoandrosterone	MeSH, HMDB
5 Androsten 3 beta hydroxy 17 one	MeSH, HMDB
5 Androsten 3 ol 17 one	MeSH, HMDB
5-Androsten-3-ol-17-one	MeSH, HMDB
DHEA	MeSH, HMDB
Dehydroepiandrosterone	MeSH, HMDB
5-Androsten-3-beta-hydroxy-17-one	MeSH, HMDB
Prasterone	MeSH, HMDB
Prasterone, 3 alpha isomer	MeSH, HMDB
Prasterone, 3 alpha-isomer	MeSH, HMDB

Chemical Formula

C₁₉H₂₈O₂

Average Molecular Weight

288.4244

Monoisotopic Molecular Weight

288.20893014

IUPAC Name

(1S,2R,5R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one

Traditional Name

dehydroandrosterone

CAS Registry Number

2283-82-1

SMILES

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

InChI Identifier

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

InChI Key

FMGSKLZLMKYGDP-HKQXQEGQSA-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
3-alpha-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C19 steroids (androgens) and derivatives (LMST02020103 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0005962)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0005962)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005962)

Source

Endogenous

Endogenous (HMDB: HMDB0005962)

Animal

Animal (HMDB: HMDB0005962)

Exogenous

Food

Food (HMDB: HMDB0005962)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0005962)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005962)

Molecular messenger

Hormone (HMDB: HMDB0005962)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005962)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 - 150 °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	0.044 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.36	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.2	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	0	ChemAxon
Refractivity	84.66 m³·mol⁻¹	ChemAxon
Polarizability	33.96 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]+	169.242	31661259
DarkChem	[M-H]-	161.699	31661259
DeepCCS	[M-2H]-	202.854	30932474
DeepCCS	[M+Na]+	177.224	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	177.2	32859911
AllCCS	[M+Na]+	178.0	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	178.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.67 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5513 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2504.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	399.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	598.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	663.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1275.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	425.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1414.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	364.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	460.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroandrosterone	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C	2511.7	Standard polar	33892256
Dehydroandrosterone	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C	2480.2	Standard non polar	33892256
Dehydroandrosterone	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C	2617.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydroandrosterone,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	2604.0	Semi standard non polar	33892256
Dehydroandrosterone,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2619.5	Semi standard non polar	33892256
Dehydroandrosterone,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]1CC=C2O[Si](C)(C)C	2643.4	Semi standard non polar	33892256
Dehydroandrosterone,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]1CC=C2O[Si](C)(C)C	2554.7	Standard non polar	33892256
Dehydroandrosterone,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]1CC=C2O[Si](C)(C)C	2939.8	Standard polar	33892256
Dehydroandrosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	2860.0	Semi standard non polar	33892256
Dehydroandrosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2894.9	Semi standard non polar	33892256
Dehydroandrosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3170.3	Semi standard non polar	33892256
Dehydroandrosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2831.4	Standard non polar	33892256
Dehydroandrosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3188.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroandrosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-08pl-0290000000-e7c57e64082ba630bb86	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroandrosterone GC-MS (1 TMS) - 70eV, Positive	splash10-001m-1069000000-c5bd759bc6149ac932ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroandrosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroandrosterone 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 - Dehydroandrosterone 10V, Positive-QTOF	splash10-00dr-0090000000-a667a243a4d1f4d5e402	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 20V, Positive-QTOF	splash10-00dr-0290000000-03f40d327c70daf5361a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 40V, Positive-QTOF	splash10-0007-3590000000-254aaa59cce970705502	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 10V, Negative-QTOF	splash10-000i-0090000000-8b01497a25c81d375b42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 20V, Negative-QTOF	splash10-000i-0090000000-41c2d6ae909fbc17a1bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 40V, Negative-QTOF	splash10-052f-2090000000-5e1c69e4cc1018242a56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 10V, Negative-QTOF	splash10-000i-0090000000-383f8ad782110ec64fbf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 20V, Negative-QTOF	splash10-000i-0090000000-383f8ad782110ec64fbf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 40V, Negative-QTOF	splash10-0udr-0090000000-4960bda663b1d44029e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 10V, Positive-QTOF	splash10-000i-0090000000-72a131a47792264b8104	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 20V, Positive-QTOF	splash10-00ds-0960000000-d3247804f790527b1237	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroandrosterone 40V, Positive-QTOF	splash10-0a4i-1900000000-327ab298a3612249a230	2021-09-25	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

FDB023792

KNApSAcK ID

Not Available

Chemspider ID

118560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dehydroepiandrosterone

METLIN ID

Not Available

PubChem Compound

134506

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

Butenandt, Adolf; Dannenbaum, Hans; Hanisch, Gunter; Kudszus, Helmut. Dehydroandrosterone. Z. physiol. Chem. (1935), 237 57-74.

Material Safety Data Sheet (MSDS)

Not Available

General References

Eil'bart VL: [Seasonal and circadian rhythms of the excretion of androgens and their fractions in peptic ulcer patients in the remission phase in the markedly continental climate of Transbaikalia]. Ter Arkh. 1985;57(1):80-4. [PubMed:3157236 ]
Dehennin L, Lafarge P, Dailly P, Bailloux D, Lafarge JP: Combined profile of androgen glucuro- and sulfoconjugates in post-competition urine of sportsmen: a simple screening procedure using gas chromatography-mass spectrometry. J Chromatogr B Biomed Appl. 1996 Dec 6;687(1):85-91. [PubMed:9001956 ]
Uralets VP, Gillette PA: Over-the-counter delta5 anabolic steroids 5-androsen-3,17-dione; 5-androsten-3beta, 17beta-diol; dehydroepiandrosterone; and 19-nor-5-androsten-3,17-dione: excretion studies in men. J Anal Toxicol. 2000 Apr;24(3):188-93. [PubMed:10774538 ]

Showing metabocard for Dehydroandrosterone (HMDB0005962)

MOL for HMDB0005962 (Dehydroandrosterone)

3D MOL for HMDB0005962 (Dehydroandrosterone)

3D SDF for HMDB0005962 (Dehydroandrosterone)

3D-SDF for HMDB0005962 (Dehydroandrosterone)

PDB for HMDB0005962 (Dehydroandrosterone)

3D PDB for HMDB0005962 (Dehydroandrosterone)

SMILES for HMDB0005962 (Dehydroandrosterone)

INCHI for HMDB0005962 (Dehydroandrosterone)

Structure for HMDB0005962 (Dehydroandrosterone)

3D Structure for HMDB0005962 (Dehydroandrosterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra