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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 21:03:43 UTC

Update Date

2021-09-14 15:40:13 UTC

HMDB ID

HMDB0006278

Secondary Accession Numbers

HMDB06278

Metabolite Identification

Common Name

5a-Dihydrotestosterone sulfate

Description

5a-Dihydrotestosterone sulfate is a sulfate derivative of 5a-Dihydrotestosterone produced through phase II metabolism. 5a-dihydrotestosterone (DHT) is a steroid similar to testosterone and androstenedione, that belongs to a class called androgens. DHT is a C19 steroid and possesses androgenic activity. Androgen production takes place mainly in the Leydig cells of the testes. Androgens circulate in the blood bound to proteins, especially sex hormone binding globulin (SHBG) and albumin. A trace amount of these steroids circulate in the unbound form in the blood and are referred to as the free fractions. DHT has at least three times the binding affinity for SHBG than testosterone. About 70% of DHT is derived from peripheral conversion of testosterone in males, while most of the DHT is derived from androstenedione in females.

Structure

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

Untitled Document-2
  Mrv0541 02231220352D          

 29 32  0  0  0  0            999 V2000
   -2.7557   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6123   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.8028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167   -0.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6013   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167    0.4347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8167    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268   -0.8028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3268    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -2.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    0.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -1.2153    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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 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
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 13 24  1  1  0  0  0
  6 26  1  6  0  0  0
 18 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  END

HMDB0006278
     RDKit          3D
5a-Dihydrotestosterone sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.2576   -0.0902   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.2467   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9688   -1.5626   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.4612   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1626   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.1308   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    1.1374   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.8457    0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1729    2.0993    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.7085    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.8297    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8344   -0.4426    0.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0346   -1.1946   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.4694   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.2103   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2073    0.7371   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.3842    0.6724 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3910   -0.0214   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.2861   -0.3430 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7817   -2.5913   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.2582    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   -1.0562   -1.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.5996    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    1.4062    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.3869    1.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5289    0.6743   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.1149   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.0940   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.8534    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.3736   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -2.2316   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -1.7661    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    1.6741   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.8330    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.4723    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.8163    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102    2.4736   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.0885    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    2.5737    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.4020   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.0788    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.1928   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.7268   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.2804    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.8372   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.7827   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.7507   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.3406   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -1.4248    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.1514   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.0032    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    1.2432    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.7450    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.3025    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.4197    1.8243 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  1
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
M  END

Untitled Document-2
  Mrv0541 02231220352D          

 29 32  0  0  0  0            999 V2000
   -2.7557   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6123   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.8028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167   -0.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6013   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167    0.4347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8167    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268   -0.8028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3268    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -2.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    0.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -1.2153    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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 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
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 13 24  1  1  0  0  0
  6 26  1  6  0  0  0
 18 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006278

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
KYVPWJSGFKNNLD-ABEVXSGRSA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.504

> <EXACT_MASS>
370.18139476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40638560465992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
3.4662434006666665

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2716174889906044

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352809112126309

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
93.59489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydrotestosterone sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006278
     RDKit          3D
5a-Dihydrotestosterone sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.2576   -0.0902   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.2467   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9688   -1.5626   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.4612   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1626   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.1308   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    1.1374   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.8457    0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1729    2.0993    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.7085    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.8297    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8344   -0.4426    0.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0346   -1.1946   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.4694   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.2103   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2073    0.7371   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.3842    0.6724 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3910   -0.0214   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.2861   -0.3430 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7817   -2.5913   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.2582    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   -1.0562   -1.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.5996    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    1.4062    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.3869    1.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5289    0.6743   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.1149   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.0940   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.8534    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.3736   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -2.2316   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -1.7661    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    1.6741   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.8330    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.4723    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.8163    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102    2.4736   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.0885    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    2.5737    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.4020   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.0788    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.1928   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.7268   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.2804    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.8372   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.7827   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.7507   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.3406   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -1.4248    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.1514   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.0032    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    1.2432    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.7450    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.3025    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.4197    1.8243 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  1
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-2                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.144  -3.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.144  -1.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.810  -0.729   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.478  -3.809   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.810  -3.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.477  -3.039   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.143  -3.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.191  -3.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.191  -1.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.525  -0.729   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.989  -1.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.894   0.041   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.989   1.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.525   0.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.525   2.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.191   1.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.143   0.811   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.143  -0.729   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.477  -1.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.477   0.041   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       4.971   3.072   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       4.651   4.579   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.291   1.566   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.465   2.752   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.478   3.392   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -2.477  -4.579   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.143  -2.269   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.191   0.041   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.525  -2.269   0.000  0.00  0.00           H+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2   19                                                       
CONECT    4    1                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7   19   26                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18   28                                             
CONECT   10    9   11   14   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   10   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   19   27                                             
CONECT   19   18    3    6   20                                             
CONECT   20   19                                                            
CONECT   21   22   23   24   25                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   13                                                       
CONECT   25   21                                                            
CONECT   26    6                                                            
CONECT   27   18                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0006278
HETATM    1  C1  UNL     1      -2.258  -0.090  -1.811  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.245  -0.247  -0.286  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.969  -1.563  -0.010  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.438  -1.461  -0.050  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.990  -0.163  -0.438  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.110  -0.131  -0.920  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.279   1.137  -0.287  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.969   0.846   0.410  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.173   2.099   0.616  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.928   1.708   1.412  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.109   0.830   0.510  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.834  -0.443   0.134  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.035  -1.195  -0.893  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.365  -1.469  -0.453  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.026  -0.210  -0.013  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.207   0.737  -1.171  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.338  -0.384   0.672  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.391  -0.021  -0.174  1.00  0.00           O  
HETATM   19  S1  UNL     1       5.485  -1.286  -0.343  1.00  0.00           S  
HETATM   20  O3  UNL     1       4.782  -2.591  -0.298  1.00  0.00           O  
HETATM   21  O4  UNL     1       6.548  -1.258   0.714  1.00  0.00           O  
HETATM   22  O5  UNL     1       6.278  -1.056  -1.828  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.354   0.600   1.834  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.054   1.406   1.679  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.175   0.387   1.091  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.529   0.674  -2.137  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.985  -1.115  -2.201  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.280   0.094  -2.193  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.660  -1.853   1.032  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.546  -2.374  -0.659  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.821  -2.232  -0.782  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.913  -1.766   0.928  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.152   1.674  -1.244  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.892   1.833   0.358  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.247   0.472   1.436  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.795   2.816   1.159  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.810   2.474  -0.361  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.205   1.089   2.303  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.327   2.574   1.693  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.016   1.402  -0.455  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.836  -1.079   1.062  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.546  -2.193  -1.019  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.008  -0.727  -1.879  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.446  -2.280   0.293  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.926  -1.837  -1.361  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.363   0.783  -1.856  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.479   1.751  -0.868  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.086   0.341  -1.758  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.507  -1.425   1.012  1.00  0.00           H  
HETATM   50  H25 UNL     1       6.699  -0.151  -1.771  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.221   0.003   2.752  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.236   1.243   1.834  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.716   1.745   2.693  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.204   2.302   1.079  1.00  0.00           H  
HETATM   55  H30 UNL     1       0.983  -0.420   1.824  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   12
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    6    7
CONECT    7    8   33   34
CONECT    8    9   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   25   40
CONECT   12   13   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   17   25
CONECT   16   46   47   48
CONECT   17   18   23   49
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   50
CONECT   23   24   51   52
CONECT   24   25   53   54
CONECT   25   55
END

HMDB0006278
     RDKit          3D
5a-Dihydrotestosterone sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.2576   -0.0902   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.2467   -0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9688   -1.5626   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.4612   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1626   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.1308   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    1.1374   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.8457    0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1729    2.0993    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.7085    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.8297    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8344   -0.4426    0.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0346   -1.1946   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.4694   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.2103   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2073    0.7371   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.3842    0.6724 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3910   -0.0214   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.2861   -0.3430 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7817   -2.5913   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.2582    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   -1.0562   -1.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.5996    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    1.4062    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.3869    1.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5289    0.6743   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.1149   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.0940   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.8534    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.3736   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -2.2316   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -1.7661    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    1.6741   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.8330    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.4723    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.8163    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102    2.4736   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.0885    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    2.5737    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.4020   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.0788    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.1928   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.7268   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.2804    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.8372   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.7827   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.7507   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.3406   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -1.4248    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.1514   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.0032    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    1.2432    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.7450    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.3025    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.4197    1.8243 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  1
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5alpha,17beta)-3-Oxoandrostan-17-yl hydrogen sulfate	ChEBI
5alpha-Dihydrotestosterone 17-sulfate	ChEBI
DHT-Sulfate	ChEBI
DHT-Sulphate	ChEBI
Dihydrotestosterone sulfate	ChEBI
Dihydrotestosterone sulphate	ChEBI
(5a,17b)-3-Oxoandrostan-17-yl hydrogen sulfate	Generator
(5a,17b)-3-Oxoandrostan-17-yl hydrogen sulfuric acid	Generator
(5a,17b)-3-Oxoandrostan-17-yl hydrogen sulphate	Generator
(5a,17b)-3-Oxoandrostan-17-yl hydrogen sulphuric acid	Generator
(5alpha,17beta)-3-Oxoandrostan-17-yl hydrogen sulfuric acid	Generator
(5alpha,17beta)-3-Oxoandrostan-17-yl hydrogen sulphate	Generator
(5alpha,17beta)-3-Oxoandrostan-17-yl hydrogen sulphuric acid	Generator
(5Α,17β)-3-oxoandrostan-17-yl hydrogen sulfate	Generator
(5Α,17β)-3-oxoandrostan-17-yl hydrogen sulfuric acid	Generator
(5Α,17β)-3-oxoandrostan-17-yl hydrogen sulphate	Generator
(5Α,17β)-3-oxoandrostan-17-yl hydrogen sulphuric acid	Generator
5a-Dihydrotestosterone 17-sulfate	Generator
5a-Dihydrotestosterone 17-sulfuric acid	Generator
5a-Dihydrotestosterone 17-sulphate	Generator
5a-Dihydrotestosterone 17-sulphuric acid	Generator
5alpha-Dihydrotestosterone 17-sulfuric acid	Generator
5alpha-Dihydrotestosterone 17-sulphate	Generator
5alpha-Dihydrotestosterone 17-sulphuric acid	Generator
5Α-dihydrotestosterone 17-sulfate	Generator
5Α-dihydrotestosterone 17-sulfuric acid	Generator
5Α-dihydrotestosterone 17-sulphate	Generator
5Α-dihydrotestosterone 17-sulphuric acid	Generator
DHT-Sulfuric acid	Generator
DHT-Sulphuric acid	Generator
Dihydrotestosterone sulfuric acid	Generator
Dihydrotestosterone sulphuric acid	Generator
5a-Dihydrotestosterone sulfuric acid	Generator
5a-Dihydrotestosterone sulphate	Generator
5a-Dihydrotestosterone sulphuric acid	Generator
5alpha-Dihydrotestosterone sulfate	HMDB
5alpha-Dihydrotestosterone sulphate	HMDB

Chemical Formula

C₁₉H₃₀O₅S

Average Molecular Weight

370.504

Monoisotopic Molecular Weight

370.18139476

IUPAC Name

[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]oxidanesulfonic acid

Traditional Name

5α-dihydrotestosterone sulfate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1

InChI Key

KYVPWJSGFKNNLD-ABEVXSGRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Cyclic ketone
Ketone
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0006278)

Biofluid or Excreta

Blood (HMDB: HMDB0006278)
Urine (HMDB: HMDB0006278)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006278)

Organ

Liver (HMDB: HMDB0006278)
Kidney (HMDB: HMDB0006278)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0006278)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006278)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006278)

Source

Endogenous

Endogenous (HMDB: HMDB0006278)

Animal

Animal (HMDB: HMDB0006278)

Exogenous

Food

Food (HMDB: HMDB0006278)

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: HMDB0006278)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006278)

Cellular process

Cell signaling (HMDB: HMDB0006278)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006278)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006278)

Molecular messenger

Hormone (HMDB: HMDB0006278)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006278)

Emulsifier (HMDB: HMDB0006278)

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	0.0053 g/L	ALOGPS
logP	0.27	ALOGPS
logP	3.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.59 m³·mol⁻¹	ChemAxon
Polarizability	40.41 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]+	188.383	31661259
DarkChem	[M-H]-	182.013	31661259
DeepCCS	[M-2H]-	217.5	30932474
DeepCCS	[M+Na]+	191.775	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a-Dihydrotestosterone sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C	3251.4	Standard polar	33892256
5a-Dihydrotestosterone sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C	2905.7	Standard non polar	33892256
5a-Dihydrotestosterone sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C	3182.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a-Dihydrotestosterone sulfate,1TMS,isomer #1	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@H]12	3088.1	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #1	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@H]12	3069.4	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #1	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@H]12	3744.1	Standard polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	3112.9	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	2989.9	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	3847.5	Standard polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O	3107.0	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O	3007.0	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O	3839.7	Standard polar	33892256
5a-Dihydrotestosterone sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3108.3	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3208.4	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3794.7	Standard polar	33892256
5a-Dihydrotestosterone sulfate,2TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@H]12	3115.4	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@H]12	3192.5	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@H]12	3796.6	Standard polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3308.3	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3377.8	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3864.4	Standard polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]32)C1	3396.2	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]32)C1	3285.8	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]32)C1	3987.1	Standard polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3375.5	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3311.7	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3980.2	Standard polar	33892256
5a-Dihydrotestosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3589.0	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3749.7	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3954.5	Standard polar	33892256
5a-Dihydrotestosterone sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3559.9	Semi standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3774.4	Standard non polar	33892256
5a-Dihydrotestosterone sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3951.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Dihydrotestosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-0359000000-149485897a60b61396e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Dihydrotestosterone sulfate 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 - 5a-Dihydrotestosterone sulfate 10V, Positive-QTOF	splash10-00di-0039000000-dbc19fa747f37f721203	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 20V, Positive-QTOF	splash10-00di-0191000000-bb7a78b507be8c3547bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 40V, Positive-QTOF	splash10-002f-3595000000-0842465a9970bd04f71b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 10V, Negative-QTOF	splash10-014i-0029000000-b2c6c394ba2ce2ee8c15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 20V, Negative-QTOF	splash10-000i-1092000000-887ce248e8af99737137	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 40V, Negative-QTOF	splash10-00ei-6090000000-c03f985254acf33f9b4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 10V, Negative-QTOF	splash10-014i-0009000000-0295bc1386cdfbdd92bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 20V, Negative-QTOF	splash10-014i-0009000000-0295bc1386cdfbdd92bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 40V, Negative-QTOF	splash10-000t-9011000000-eaffe80174b9298493e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 10V, Positive-QTOF	splash10-00di-0009000000-f30493f615f831a2b06f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 20V, Positive-QTOF	splash10-0mb9-0982000000-fbfefafbafb34eb8849d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Dihydrotestosterone sulfate 40V, Positive-QTOF	splash10-0a4i-1910000000-7cd7f432c40e91f1db59	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023873

KNApSAcK ID

Not Available

Chemspider ID

18915389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2794980

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18665256

PDB ID

Not Available

ChEBI ID

138026

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

Purvis K, Saksena SK, Landgren BM, Cekan Z, Diczfalusy E: Steroid conjugates in human seminal plasma. Clin Endocrinol (Oxf). 1976 May;5(3):253-61. [PubMed:133773 ]
Purvis K, Saksena SK, Cekan Z, Diczfalusy E, Giner J: Endocrine effects of vasectomy. Clin Endocrinol (Oxf). 1976 May;5(3):263-72. [PubMed:133774 ]
Zhao X, Xu F, Qi B, Hao S, Li Y, Li Y, Zou L, Lu C, Xu G, Hou L: Serum metabolomics study of polycystic ovary syndrome based on liquid chromatography-mass spectrometry. J Proteome Res. 2014 Feb 7;13(2):1101-11. doi: 10.1021/pr401130w. Epub 2014 Jan 24. [PubMed:24428203 ]
Sanchez-Guijo A, Oji V, Hartmann MF, Traupe H, Wudy SA: Simultaneous quantification of cholesterol sulfate, androgen sulfates, and progestagen sulfates in human serum by LC-MS/MS. J Lipid Res. 2015 Sep;56(9):1843-51. doi: 10.1194/jlr.D061499. Epub 2015 Aug 2. [PubMed:26239050 ]
Xu H, Zheng X, Qian Y, Guan J, Yi H, Zou J, Wang Y, Meng L, Zhao A, Yin S, Jia W: Metabolomics Profiling for Obstructive Sleep Apnea and Simple Snorers. Sci Rep. 2016 Aug 2;6:30958. doi: 10.1038/srep30958. [PubMed:27480913 ]
Dehennin L, Jondet M, Scholler R: Androgen and 19-norsteroid profiles in human preovulatory follicles from stimulated cycles: an isotope dilution-mass spectrometric study. J Steroid Biochem. 1987 Mar;26(3):399-405. [PubMed:3586654 ]
Gibb W, Jeffery J: 5 -dihydrotestosterone sulphate and cortisone reductase. Biochim Biophys Acta. 1972 Dec 8;280(4):646-51. [PubMed:4648789 ]

Showing metabocard for 5a-Dihydrotestosterone sulfate (HMDB0006278)

MOL for HMDB0006278 (5a-Dihydrotestosterone sulfate)

3D MOL for HMDB0006278 (5a-Dihydrotestosterone sulfate)

3D SDF for HMDB0006278 (5a-Dihydrotestosterone sulfate)

3D-SDF for HMDB0006278 (5a-Dihydrotestosterone sulfate)

PDB for HMDB0006278 (5a-Dihydrotestosterone sulfate)

3D PDB for HMDB0006278 (5a-Dihydrotestosterone sulfate)

SMILES for HMDB0006278 (5a-Dihydrotestosterone sulfate)

INCHI for HMDB0006278 (5a-Dihydrotestosterone sulfate)

Structure for HMDB0006278 (5a-Dihydrotestosterone sulfate)

3D Structure for HMDB0006278 (5a-Dihydrotestosterone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra