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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-10-11 04:07:15 UTC

Update Date

2022-03-07 03:18:13 UTC

HMDB ID

HMDB0186954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Androsten-3beta,17beta-diol 3-sulfate

Description

4-Androsten-3beta,17beta-diol 3-sulfate, also known as 4-androsten-3β,17β-diol monosulfate or androstenediol-3-sulfuric acid, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on 4-Androsten-3beta,17beta-diol 3-sulfate.

Structure

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


  Mrv1652310071917322D          

 28 31  0  0  0  0            999 V2000
 9999.6371 9999.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.774210001.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7742 9998.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4958 9997.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0627 9999.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3490 9998.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9240 9999.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2095 9999.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2095 9998.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9240 9997.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6356 9999.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6356 9998.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3501 9997.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0646 9998.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.062510000.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.348010000.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3480 9999.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0625 9999.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.773310000.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7732 9999.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5579 9999.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0427 9999.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.557910000.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1948 9998.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0648 9997.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3698 9998.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7813 9998.1942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.812810001.3108    0.0000 O   0  0  0  0  0  0  0  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9  4  1  1  0  0  0
 10 12  2  0  0  0  0
  7 11  1  0  0  0  0
 11  1  1  1  0  0  0
 17 11  1  0  0  0  0
 17  6  1  6  0  0  0
 14 18  1  0  0  0  0
 18  5  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
 18 20  1  0  0  0  0
 20  3  1  6  0  0  0
 27 25  1  0  0  0  0
 27 24  2  0  0  0  0
 27 26  2  0  0  0  0
  4 27  1  0  0  0  0
 23 28  1  1  0  0  0
M  END

HMDB0186954
     RDKit          3D
4-Androsten-3beta,17beta-diol 3-sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.1325   -1.4312   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    0.0570   -0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0141    0.6005   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.0013   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    0.2800   -0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1218   -0.1027    0.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6434    0.4034    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.9705    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4776    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7865    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.3309    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5322   -0.8813    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.9524    0.6398 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6119   -0.9782    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.1742   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.3922   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.4098   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.5244   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.3650   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9330   -1.7498    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.5168    0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5696    0.1066    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    0.3051    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.6921   -0.9780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1578    0.1967   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -1.6995   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -1.8355   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -1.9526   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    1.6945   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.4068   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.5953   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -1.0575   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.3838   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.2029    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.3868    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.2096    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.6862    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    2.0809    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.3970    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    1.0991    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    0.5530    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    1.4303   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.0028   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.5536   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.5594   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.7303    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -2.2884    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.3495   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.6261    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.9421    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.8128    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    1.0708    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.6690    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.7823   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    0.2661   -1.5829 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  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
  5 33  1  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  6
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 25 55  1  0
M  END


  Mrv1652310071917322D          

 28 31  0  0  0  0            999 V2000
 9999.6371 9999.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.774210001.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7742 9998.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4958 9997.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0627 9999.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3490 9998.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9240 9999.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2095 9999.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2095 9998.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9240 9997.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6356 9999.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6356 9998.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3501 9997.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0646 9998.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.062510000.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.348010000.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3480 9999.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0625 9999.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.773310000.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7732 9999.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5579 9999.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0427 9999.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.557910000.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1948 9998.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0648 9997.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3698 9998.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7813 9998.1942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.812810001.3108    0.0000 O   0  0  0  0  0  0  0  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9  4  1  1  0  0  0
 10 12  2  0  0  0  0
  7 11  1  0  0  0  0
 11  1  1  1  0  0  0
 17 11  1  0  0  0  0
 17  6  1  6  0  0  0
 14 18  1  0  0  0  0
 18  5  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
 18 20  1  0  0  0  0
 20  3  1  6  0  0  0
 27 25  1  0  0  0  0
 27 24  2  0  0  0  0
 27 26  2  0  0  0  0
  4 27  1  0  0  0  0
 23 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0186954

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
VPDALJSLCNNODJ-LOVVWNRFSA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.5

> <EXACT_MASS>
370.18139524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84938485154887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
1.6239128814330115

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.37770520810813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4903700773812032

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7604829638542355

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
95.31899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0186954
     RDKit          3D
4-Androsten-3beta,17beta-diol 3-sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.1325   -1.4312   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    0.0570   -0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0141    0.6005   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.0013   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    0.2800   -0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1218   -0.1027    0.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6434    0.4034    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.9705    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4776    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7865    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.3309    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5322   -0.8813    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.9524    0.6398 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6119   -0.9782    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.1742   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.3922   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.4098   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.5244   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.3650   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9330   -1.7498    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.5168    0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5696    0.1066    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    0.3051    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.6921   -0.9780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1578    0.1967   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -1.6995   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -1.8355   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -1.9526   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    1.6945   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.4068   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.5953   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -1.0575   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.3838   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.2029    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.3868    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.2096    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.6862    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    2.0809    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.3970    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    1.0991    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    0.5530    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    1.4303   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.0028   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.5536   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.5594   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.7303    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -2.2884    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.3495   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.6261    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.9421    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.8128    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    1.0708    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.6690    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.7823   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    0.2661   -1.5829 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  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
  5 33  1  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  6
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 25 55  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0    8665.9898666.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.9798668.720   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8669.9798664.083   0.000  0.00  0.00           H+0
HETATM    4  O   UNK     0    8661.9928662.528   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0    8668.6508666.387   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8667.3188664.083   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8664.6588665.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.3248664.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3248663.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.6588662.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.9868664.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.9868663.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.3208662.532   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6548663.301   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6508667.938   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.3168667.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.3168665.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.6508664.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.9778667.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.9778665.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8671.4418665.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.3468666.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8671.4418667.649   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8661.4308664.629   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8659.3218662.524   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8659.8908664.629   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0    8660.6588663.296   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0    8671.9178669.113   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    9   27                                                       
CONECT    5   18                                                            
CONECT    6   17                                                            
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   12                                                       
CONECT   11   12    7    1   17                                             
CONECT   12   11   13   10                                                  
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   19                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   11    6                                             
CONECT   18   17   14    5   20                                             
CONECT   19   20   23   15    2                                             
CONECT   20   19   21   18    3                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   19   22   28                                                  
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   27                                                            
CONECT   27   25   24   26    4                                             
CONECT   28   23                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0186954
HETATM    1  C1  UNL     1      -3.132  -1.431  -1.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.958   0.057  -0.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.014   0.601  -1.989  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.643  -0.001  -1.770  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.156   0.280  -0.396  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.122  -0.103   0.702  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.643   0.403   2.029  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.714   0.970   2.087  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.687   0.478   1.068  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.971   0.787   1.162  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.989   0.331   0.183  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.532  -0.881   0.440  1.00  0.00           O  
HETATM   13  S1  UNL     1       6.154  -0.952   0.640  1.00  0.00           S  
HETATM   14  O2  UNL     1       6.612  -0.978   2.064  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.768  -2.174  -0.029  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.851   0.392  -0.104  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.295   0.410  -1.171  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.116  -0.524  -1.154  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.161  -0.365  -0.038  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.933  -1.750   0.580  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.446   0.517   0.384  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.570   0.107   1.264  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.822   0.305   0.416  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.312   0.692  -0.978  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.158   0.197  -1.962  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.174  -1.699  -1.396  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.443  -1.835  -1.807  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.990  -1.953  -0.103  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.905   1.695  -1.807  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.366   0.407  -3.031  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.018   0.595  -2.471  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.577  -1.058  -2.070  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.012   1.384  -0.323  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.290  -1.203   0.737  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.787  -0.387   2.837  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.355   1.210   2.411  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.171   0.686   3.075  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.650   2.081   2.087  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.289   1.397   1.990  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.789   1.099   0.153  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.736   0.553   0.289  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.067   1.430  -1.467  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.021   0.003  -1.907  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.596  -1.554  -1.084  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.636  -0.559  -2.162  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.772  -1.730   1.655  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.920  -2.288   0.449  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.216  -2.349  -0.006  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.411   1.626   0.336  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.466  -0.942   1.603  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.657   0.813   2.127  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.492   1.071   0.831  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.358  -0.669   0.273  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.314   1.782  -1.024  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.091   0.266  -1.583  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   21   24
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   19   33
CONECT    6    7   21   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   19
CONECT   10   11   39
CONECT   11   12   17   40
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20
CONECT   20   46   47   48
CONECT   21   22   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   25   54
CONECT   25   55
END

HMDB0186954
     RDKit          3D
4-Androsten-3beta,17beta-diol 3-sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.1325   -1.4312   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    0.0570   -0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0141    0.6005   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.0013   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    0.2800   -0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1218   -0.1027    0.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6434    0.4034    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.9705    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4776    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7865    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.3309    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5322   -0.8813    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.9524    0.6398 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6119   -0.9782    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.1742   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.3922   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.4098   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.5244   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.3650   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9330   -1.7498    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.5168    0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5696    0.1066    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    0.3051    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.6921   -0.9780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1578    0.1967   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -1.6995   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -1.8355   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -1.9526   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    1.6945   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.4068   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.5953   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -1.0575   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.3838   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.2029    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.3868    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.2096    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.6862    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    2.0809    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.3970    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    1.0991    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    0.5530    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    1.4303   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.0028   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.5536   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.5594   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.7303    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -2.2884    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.3495   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.6261    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.9421    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.8128    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    1.0708    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.6690    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.7823   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911    0.2661   -1.5829 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  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
  5 33  1  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  6
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 25 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Androsten-3b,17b-diol 3-sulfate	Generator
4-Androsten-3b,17b-diol 3-sulfuric acid	Generator
4-Androsten-3b,17b-diol 3-sulphate	Generator
4-Androsten-3b,17b-diol 3-sulphuric acid	Generator
4-Androsten-3beta,17beta-diol 3-sulfuric acid	Generator
4-Androsten-3beta,17beta-diol 3-sulphate	Generator
4-Androsten-3beta,17beta-diol 3-sulphuric acid	Generator
4-Androsten-3β,17β-diol 3-sulfate	Generator
4-Androsten-3β,17β-diol 3-sulfuric acid	Generator
4-Androsten-3β,17β-diol 3-sulphate	Generator
4-Androsten-3β,17β-diol 3-sulphuric acid	Generator
Androstenediol-3-sulfuric acid	HMDB
Androstenediol-3-sulphate	HMDB
Androstenediol-3-sulphuric acid	HMDB
4-Androsten-3beta,17beta-diol monosulfate	HMDB
4-Androsten-3beta,17beta-diol monosulphate	HMDB
4-Androsten-3beta,17beta-diol sulfate	HMDB
4-Androsten-3beta,17beta-diol sulphate	HMDB
4-Androsten-3β,17β-diol monosulfate	HMDB
4-Androsten-3β,17β-diol monosulphate	HMDB
4-Androsten-3β,17β-diol sulfate	HMDB
4-Androsten-3β,17β-diol sulphate	HMDB
4-Androstene-3beta,17beta-diol monosulfate	HMDB
4-Androstene-3beta,17beta-diol monosulphate	HMDB
4-Androstene-3beta,17beta-diol sulfate	HMDB
4-Androstene-3beta,17beta-diol sulphate	HMDB
4-Androstene-3β,17β-diol monosulfate	HMDB
4-Androstene-3β,17β-diol monosulphate	HMDB
4-Androstene-3β,17β-diol sulfate	HMDB
4-Androstene-3β,17β-diol sulphate	HMDB
Androst-4-en-3beta,17beta-ylene monosulfate	HMDB
Androst-4-en-3beta,17beta-ylene monosulphate	HMDB
Androst-4-en-3beta,17beta-ylene sulfate	HMDB
Androst-4-en-3beta,17beta-ylene sulphate	HMDB
Androst-4-en-3β,17β-ylene monosulfate	HMDB
Androst-4-en-3β,17β-ylene monosulphate	HMDB
Androst-4-en-3β,17β-ylene sulfate	HMDB
Androst-4-en-3β,17β-ylene sulphate	HMDB
Androst-4-ene-3beta,17beta-diol 3-sulfate	HMDB
Androst-4-ene-3beta,17beta-diol 3-sulphate	HMDB
Androst-4-ene-3β,17β-diol 3-sulfate	HMDB
Androst-4-ene-3β,17β-diol 3-sulphate	HMDB
Androstenediol 3-sulfate	HMDB
Androstenediol 3-sulphate	HMDB
Androstenediol monosulfate	HMDB
Androstenediol monosulphate	HMDB
Androstenediol sulfate	HMDB
Androstenediol sulphate	HMDB
Androstenediol-3-sulfate	HMDB
4-Androsten-3beta,17beta-diol 3-sulfate	HMDB

Chemical Formula

C₁₉H₃₀O₅S

Average Molecular Weight

370.5

Monoisotopic Molecular Weight

370.18139524

IUPAC Name

[(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid

CAS Registry Number

26704-15-4

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

InChI Key

VPDALJSLCNNODJ-LOVVWNRFSA-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
Androstane-skeleton
17-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 28831053)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.05	ALOGPS
logP	1.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.32 m³·mol⁻¹	ChemAxon
Polarizability	40.85 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
DeepCCS	[M-2H]-	223.855	30932474
DeepCCS	[M+Na]+	198.49	30932474
AllCCS	[M+H]+	190.5	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	188.0	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-3beta,17beta-diol 3-sulfate	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O	3850.0	Standard polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O	2851.2	Standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O	3152.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-3beta,17beta-diol 3-sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	3152.6	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3126.5	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	3168.0	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	3195.8	Standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	3790.0	Standard polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3427.4	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3353.7	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3656.8	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3785.8	Standard non polar	33892256
4-Androsten-3beta,17beta-diol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3962.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Androsten-3beta,17beta-diol 3-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 - 4-Androsten-3beta,17beta-diol 3-sulfate 10V, Positive-QTOF	splash10-00di-0019000000-0879d2938aec94b7f241	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 20V, Positive-QTOF	splash10-0pi0-0291000000-4847eb692e498ac6aff9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 40V, Positive-QTOF	splash10-0a4m-2930000000-610508b2faff23136971	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 10V, Negative-QTOF	splash10-014i-0009000000-0295bc1386cdfbdd92bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 20V, Negative-QTOF	splash10-014i-1009000000-0e5aa8fab6f608086c02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 40V, Negative-QTOF	splash10-0002-9006000000-0d263d909dbb8bea529d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	28831053	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129670631

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Yousri NA, Bayoumy K, Elhaq WG, Mohney RP, Emadi SA, Hammoudeh M, Halabi H, Masri B, Badsha H, Uthman I, Plenge R, Saxena R, Suhre K, Arayssi T: Large Scale Metabolic Profiling identifies Novel Steroids linked to Rheumatoid Arthritis. Sci Rep. 2017 Aug 22;7(1):9137. doi: 10.1038/s41598-017-05439-1. [PubMed:28831053 ]

Showing metabocard for 4-Androsten-3beta,17beta-diol 3-sulfate (HMDB0186954)

MOL for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

3D MOL for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

3D SDF for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

3D-SDF for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

PDB for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

3D PDB for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

SMILES for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

INCHI for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

Structure for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

3D Structure for HMDB0186954 (4-Androsten-3beta,17beta-diol 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra