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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 15:25:44 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240429

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

4-Androsten-3beta,17beta-diol 17-sulfate, also known as 4-androsten-3β,17β-diol 17-sulfuric acid or androst-4-en-3beta,17beta-ylene monosulfate, 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 17-sulfate.

Structure

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


  Mrv1652310071917262D          

 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
10002.556010001.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.270810001.7680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.682710002.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.858810002.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.983410001.3561    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
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0240429
     RDKit          3D
4-Androsten-3beta,17beta-diol 17-sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7309    0.3503   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.0176   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -1.3805   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -1.4982   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.5075    0.3923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232    0.8748    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7175    1.6374    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.0205    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.2896    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.2226    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -0.5123    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4398    0.3836   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -1.6863   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -1.7471   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4125   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1915    0.4149   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    0.9461    0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9914    2.2258    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    1.8346   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3010   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3086   -0.2263   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -1.1848   -0.5219 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3331   -2.5796   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -0.6159   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -1.3374    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.1327   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    0.6554   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.5944   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -2.1837   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.4743    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -2.5208   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -1.4951   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.8969    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.4566   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.7241    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5752    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.7681    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.2626    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.7409    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.8846    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    0.0401   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -2.6236   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -1.7241   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -2.4743    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -2.1411   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.3228   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0453   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.4733   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    0.6735    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.9968    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    2.6698   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    2.2637    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.1699   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.0085    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -0.7614    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  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  1
  6 34  1  6
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 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
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  1
 25 55  1  0
M  END


  Mrv1652310071917262D          

 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
10002.556010001.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.270810001.7680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.682710002.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.858810002.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.983410001.3561    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
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240429

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](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/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
KMTOEENORMWLCF-LOVVWNRFSA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.5

> <EXACT_MASS>
370.18139524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68329367947624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
1.7514166040965509

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.504415926529536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1262594825171375

> <JCHEM_PKA_STRONGEST_BASIC>
-1.836953261157201

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
95.31899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240429
     RDKit          3D
4-Androsten-3beta,17beta-diol 17-sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7309    0.3503   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.0176   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -1.3805   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -1.4982   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.5075    0.3923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232    0.8748    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7175    1.6374    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.0205    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.2896    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.2226    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -0.5123    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4398    0.3836   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -1.6863   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -1.7471   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4125   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1915    0.4149   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    0.9461    0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9914    2.2258    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    1.8346   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3010   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3086   -0.2263   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -1.1848   -0.5219 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3331   -2.5796   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -0.6159   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -1.3374    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.1327   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    0.6554   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.5944   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -2.1837   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.4743    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -2.5208   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -1.4951   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.8969    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.4566   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.7241    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5752    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.7681    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.2626    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.7409    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.8846    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    0.0401   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -2.6236   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -1.7241   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -2.4743    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -2.1411   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.3228   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0453   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.4733   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    0.6735    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.9968    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    2.6698   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    2.2637    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.1699   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.0085    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -0.7614    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  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  1
  6 34  1  6
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 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
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 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    8671.4388669.198   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0    8672.7728669.967   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0    8673.5418671.297   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8672.0038671.297   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8674.1028669.198   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    9                                                            
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   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0240429
HETATM    1  C1  UNL     1       1.731   0.350  -1.930  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.028  -0.018  -0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.597  -1.381  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.117  -1.498  -0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.665  -0.508   0.392  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.123   0.875   0.390  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.718   1.637   1.545  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.961   1.020   2.079  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.790   0.290   1.087  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.091   0.223   1.173  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.898  -0.512   0.174  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.440   0.384  -0.752  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.229  -1.686  -0.432  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.744  -1.747  -0.324  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.103  -0.413  -0.063  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.191   0.415  -1.322  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.368   0.946   0.489  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.991   2.226   0.069  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.436   1.835  -0.275  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.471   0.301  -0.207  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.309  -0.226  -1.160  1.00  0.00           O  
HETATM   22  S1  UNL     1       5.506  -1.185  -0.522  1.00  0.00           S  
HETATM   23  O3  UNL     1       5.333  -2.580  -1.107  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.840  -0.616  -0.928  1.00  0.00           O  
HETATM   25  O5  UNL     1       5.418  -1.337   1.137  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.969   1.133  -2.045  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.678   0.655  -2.463  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.427  -0.594  -2.467  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.140  -2.184  -0.657  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.708  -1.474   0.987  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.181  -2.521  -0.034  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.108  -1.495  -1.475  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.714  -0.897   1.451  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.416   1.457  -0.534  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.842   2.724   1.300  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.043   1.575   2.384  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.632   1.768   2.561  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.732   0.263   2.886  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.549   0.741   2.026  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.800  -0.885   0.751  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.415   0.040  -1.677  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.674  -2.624  -0.000  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.564  -1.724  -1.512  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.460  -2.474   0.473  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.321  -2.141  -1.269  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.282   0.323  -1.962  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.029   0.045  -1.987  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.368   1.473  -1.102  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.758   0.673   1.493  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.016   2.997   0.870  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.498   2.670  -0.820  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.112   2.264   0.467  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.682   2.170  -1.317  1.00  0.00           H  
HETATM   54  H29 UNL     1       3.719   0.008   0.833  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.143  -0.761   1.537  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   17   20
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   15   33
CONECT    6    7   17   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   15
CONECT   10   11   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16
CONECT   16   46   47   48
CONECT   17   18   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   54
CONECT   21   22
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   25   55
END

HMDB0240429
     RDKit          3D
4-Androsten-3beta,17beta-diol 17-sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7309    0.3503   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.0176   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -1.3805   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -1.4982   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.5075    0.3923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232    0.8748    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7175    1.6374    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.0205    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.2896    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.2226    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -0.5123    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4398    0.3836   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -1.6863   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -1.7471   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4125   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1915    0.4149   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    0.9461    0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9914    2.2258    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    1.8346   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3010   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3086   -0.2263   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -1.1848   -0.5219 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3331   -2.5796   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -0.6159   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -1.3374    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.1327   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    0.6554   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.5944   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -2.1837   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.4743    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -2.5208   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -1.4951   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.8969    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.4566   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.7241    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5752    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.7681    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.2626    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.7409    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.8846    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    0.0401   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -2.6236   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -1.7241   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -2.4743    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -2.1411   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.3228   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0453   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.4733   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    0.6735    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.9968    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    2.6698   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    2.2637    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.1699   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.0085    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -0.7614    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  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  1
  6 34  1  6
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 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
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 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 17-sulfate	Generator
4-Androsten-3b,17b-diol 17-sulfuric acid	Generator
4-Androsten-3b,17b-diol 17-sulphate	Generator
4-Androsten-3b,17b-diol 17-sulphuric acid	Generator
4-Androsten-3beta,17beta-diol 17-sulfuric acid	Generator
4-Androsten-3beta,17beta-diol 17-sulphate	Generator
4-Androsten-3beta,17beta-diol 17-sulphuric acid	Generator
4-Androsten-3β,17β-diol 17-sulfate	Generator
4-Androsten-3β,17β-diol 17-sulfuric acid	Generator
4-Androsten-3β,17β-diol 17-sulphate	Generator
4-Androsten-3β,17β-diol 17-sulphuric acid	Generator
[(1S,2R,5S,10R,11S,14S,15S)-5-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]oxidanesulfonate	HMDB
[(1S,2R,5S,10R,11S,14S,15S)-5-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]oxidanesulphonate	HMDB
[(1S,2R,5S,10R,11S,14S,15S)-5-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]oxidanesulphonic 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 17-sulfate	HMDB
Androst-4-ene-3beta,17beta-diol 17-sulphate	HMDB
Androst-4-ene-3β,17β-diol 17-sulfate	HMDB
Androst-4-ene-3β,17β-diol 17-sulphate	HMDB
Androstenediol 17-sulfate	HMDB
Androstenediol 17-sulphate	HMDB
Androstenediol monosulfate	HMDB
Androstenediol monosulphate	HMDB
Androstenediol sulfate	HMDB
Androstenediol sulphate	HMDB
Androstenediol-17-sulfate	HMDB
Androstenediol-17-sulphate	HMDB
4-Androsten-3beta,17beta-diol 17-sulfate	HMDB

Chemical Formula

C₁₉H₃₀O₅S

Average Molecular Weight

370.5

Monoisotopic Molecular Weight

370.18139524

IUPAC Name

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

Traditional Name

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

CAS Registry Number

102287-51-4

SMILES

[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](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/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

InChI Key

KMTOEENORMWLCF-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
Androgen-skeleton
Androstane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-4-steroid
Delta-4-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
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	-0.2	ALOGPS
logP	1.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-1.8	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	40.68 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]-	219.651	30932474
DeepCCS	[M+Na]+	193.909	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-3beta,17beta-diol 17-sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C	3735.6	Standard polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C	2862.1	Standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C	3133.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-3beta,17beta-diol 17-sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O	3115.4	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3075.8	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3120.3	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3232.9	Standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3774.2	Standard polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3391.3	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3306.3	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CC[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	3615.4	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CC[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	3806.1	Standard non polar	33892256
4-Androsten-3beta,17beta-diol 17-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CC[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	3935.3	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 17-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 17-sulfate 10V, Positive-QTOF	splash10-00di-0009000000-c680b84cbf44c5a27e8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 17-sulfate 20V, Positive-QTOF	splash10-0kmi-0791000000-1db0792e4e803a285774	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 17-sulfate 40V, Positive-QTOF	splash10-0a4i-1900000000-1db472339c327d484fdc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 17-sulfate 10V, Negative-QTOF	splash10-014i-0009000000-0295bc1386cdfbdd92bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 17-sulfate 20V, Negative-QTOF	splash10-014i-1009000000-8c8957fa1dc7d8988077	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 17-sulfate 40V, Negative-QTOF	splash10-000t-9011000000-1ea2d7c94dd854fc3bbb	2021-09-24	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

Not Available

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 17-sulfate (HMDB0240429)

MOL for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

3D MOL for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

3D SDF for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

3D-SDF for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

PDB for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

3D PDB for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

SMILES for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

INCHI for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

Structure for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

3D Structure for HMDB0240429 (4-Androsten-3beta,17beta-diol 17-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra