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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-02 21:57:33 UTC

Update Date

2022-09-22 17:44:15 UTC

HMDB ID

HMDB0240313

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

4-Androsten-3beta,17beta-diol disulfate, also known as 4-androsten-3β,17β-diol disulfate, is classified as a member of the sulfated steroids. Sulfated steroids are sterol lipids containing a sulfate group attached to the steroid skeleton. 4-Androsten-3beta,17beta-diol disulfate is considered to be a practically insoluble (in water) and an extremely strong acidic compound. Human plasma levels of 4-androsten-3beta,17beta-diol disulfate were reported to be influenced by genetic variants in the gene SULT2A1 which codes for the enzyme dehydroepiandrosterone sulfotransferase (PMID: 24816252 ).

Structure

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

  Mrv1652310041922302D          

 32 35  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
 9996.7813 9998.1942    0.0000 S   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
 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
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
10002.556010001.3561    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
10002.557910000.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13  4  1  1  0  0  0
 14 16  2  0  0  0  0
 11 15  1  0  0  0  0
 15  1  1  1  0  0  0
 21 15  1  0  0  0  0
 21 10  1  6  0  0  0
 18 22  1  0  0  0  0
 22  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 27  1  1  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
 19 23  1  0  0  0  0
 23  2  1  1  0  0  0
 22 24  1  0  0  0  0
 24  3  1  6  0  0  0
M  END

HMDB0240313
     RDKit          3D
4-Androsten-3beta,17beta-diol disulfate
 59 62  0  0  0  0  0  0  0  0999 V2000
    2.8314    0.1446   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5619    0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011   -1.7566   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.4083   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.2231   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6402    0.9159    0.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1101    1.9924    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    2.6084    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.4746   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.6263   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.5614   -0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5644    1.0011   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    0.4065    0.7538 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.7373    1.3205    1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    0.1484    2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -1.0529    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.2693   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8490   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.2726   -0.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9420    0.6697   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    0.3106    1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6849    1.2399    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    0.2469    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.7981    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   -0.6149    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -1.9633    0.0785 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2169   -1.7390    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -2.3168   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -3.2380    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.0122   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.3318   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.2089   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -2.3269    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -2.4313   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.3626   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.2979   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.5364    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.3359   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    2.7663    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.5864    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    2.8553   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    3.4772    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    2.5579    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -0.1151    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986   -1.0086    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    0.2826   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -1.1141   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.3481   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -1.5275   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.2176   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.2823   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.2907   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.3543    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.8874    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.8204    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.7218    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.2246    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -1.8210    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.0456    0.7121 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
 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  6
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  6
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  1
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 29 59  1  0
M  END

  Mrv1652310041922302D          

 32 35  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
 9996.7813 9998.1942    0.0000 S   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
 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
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
10002.556010001.3561    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
10002.557910000.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13  4  1  1  0  0  0
 14 16  2  0  0  0  0
 11 15  1  0  0  0  0
 15  1  1  1  0  0  0
 21 15  1  0  0  0  0
 21 10  1  6  0  0  0
 18 22  1  0  0  0  0
 22  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 27  1  1  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
 19 23  1  0  0  0  0
 23  2  1  1  0  0  0
 22 24  1  0  0  0  0
 24  3  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240313

> <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](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
UWPTUYJASNIIJM-LOVVWNRFSA-N

> <FORMULA>
C19H30O8S2

> <MOLECULAR_WEIGHT>
450.56

> <EXACT_MASS>
450.138210274

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.51360782490728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
3.0640563456666663

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.009034759083426

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6176708101168655

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
105.31079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240313
     RDKit          3D
4-Androsten-3beta,17beta-diol disulfate
 59 62  0  0  0  0  0  0  0  0999 V2000
    2.8314    0.1446   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5619    0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011   -1.7566   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.4083   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.2231   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6402    0.9159    0.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1101    1.9924    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    2.6084    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.4746   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.6263   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.5614   -0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5644    1.0011   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    0.4065    0.7538 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.7373    1.3205    1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    0.1484    2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -1.0529    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.2693   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8490   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.2726   -0.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9420    0.6697   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    0.3106    1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6849    1.2399    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    0.2469    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.7981    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   -0.6149    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -1.9633    0.0785 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2169   -1.7390    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -2.3168   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -3.2380    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.0122   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.3318   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.2089   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -2.3269    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -2.4313   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.3626   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.2979   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.5364    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.3359   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    2.7663    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.5864    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    2.8553   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    3.4772    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    2.5579    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -0.1151    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986   -1.0086    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    0.2826   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -1.1141   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.3481   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -1.5275   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.2176   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.2823   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.2907   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.3543    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.8874    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.8204    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.7218    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.2246    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -1.8210    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.0456    0.7121 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
 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  6
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  6
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  1
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 29 59  1  0
M  END

HEADER    PROTEIN                                 04-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  S   UNK     0    8660.6588663.296   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0    8659.8908664.629   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8661.4308664.629   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8659.3218662.524   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0    8668.6508666.387   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0    8667.3188664.083   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0    8664.6588665.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.3248664.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.3248663.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.6588662.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.9868664.842   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.9868663.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.3208662.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.6548663.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.6508667.938   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.3168667.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.3168665.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.6508664.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8669.9778667.173   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.9778665.633   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8671.4418665.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.3468666.403   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8671.4388669.198   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0    8672.7728669.967   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0    8673.5418671.297   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8672.0038671.297   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8674.1028669.198   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0    8671.4418667.649   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5   13                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9   22                                                            
CONECT   10   21                                                            
CONECT   11   12   15                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    4                                                  
CONECT   14   13   16                                                       
CONECT   15   16   11    1   21                                             
CONECT   16   15   17   14                                                  
CONECT   17   16   18                                                       
CONECT   18   17   22                                                       
CONECT   19   20   23                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   15   10                                             
CONECT   22   21   18    9   24                                             
CONECT   23   24   32   19    2                                             
CONECT   24   23   25   22    3                                             
CONECT   25   24   26                                                       
CONECT   26   25   32                                                       
CONECT   27   28   32                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   27   23   26                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0240313
HETATM    1  C1  UNL     1       2.831   0.145  -1.036  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.533  -0.562   0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.701  -1.757  -0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.392  -1.408  -0.621  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.296  -0.223  -0.062  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.640   0.916   0.309  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.110   1.992   1.026  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.075   2.608   0.001  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.026   1.475  -0.307  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.295   1.626  -0.010  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.255   0.561  -0.285  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.564   1.001  -0.408  1.00  0.00           O  
HETATM   13  S1  UNL     1      -6.583   0.406   0.754  1.00  0.00           S  
HETATM   14  O2  UNL     1      -7.737   1.321   1.040  1.00  0.00           O  
HETATM   15  O3  UNL     1      -5.856   0.148   2.061  1.00  0.00           O  
HETATM   16  O4  UNL     1      -7.215  -1.053   0.213  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.792  -0.269  -1.432  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.436  -0.849  -1.051  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.406   0.273  -0.930  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.942   0.670  -2.309  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.684   0.311   1.198  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.685   1.240   1.755  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.775   0.247   2.189  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.752  -0.798   1.076  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.857  -0.615   0.218  1.00  0.00           O  
HETATM   26  S2  UNL     1       5.798  -1.963   0.078  1.00  0.00           S  
HETATM   27  O6  UNL     1       7.217  -1.739   0.521  1.00  0.00           O  
HETATM   28  O7  UNL     1       5.877  -2.317  -1.401  1.00  0.00           O  
HETATM   29  O8  UNL     1       5.081  -3.238   0.866  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.047  -0.012  -1.776  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.776  -0.332  -1.433  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.067   1.209  -0.922  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.568  -2.327   0.924  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.246  -2.431  -0.721  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.520  -1.363  -1.742  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.292  -2.298  -0.476  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.772  -0.536   0.913  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.056   1.336  -0.609  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.600   2.766   1.374  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.724   1.586   1.869  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.454   2.855  -0.884  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.598   3.477   0.395  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.636   2.558   0.447  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.256  -0.115   0.621  1.00  0.00           H  
HETATM   45  H16 UNL     1      -8.199  -1.009   0.075  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.722   0.283  -2.382  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.467  -1.114  -1.585  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.545  -1.348  -0.071  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.122  -1.528  -1.847  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.002   1.218  -2.339  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.697   1.282  -2.844  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.877  -0.291  -2.899  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.233  -0.354   1.931  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.125   1.887   0.999  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.322   1.820   2.629  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.748   0.722   2.300  1.00  0.00           H  
HETATM   57  H28 UNL     1       3.426  -0.225   3.134  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.729  -1.821   1.493  1.00  0.00           H  
HETATM   59  H30 UNL     1       5.666  -4.046   0.712  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   21   24
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   19   37
CONECT    6    7   21   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   10   19
CONECT   10   11   43
CONECT   11   12   17   44
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20
CONECT   20   50   51   52
CONECT   21   22   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58
CONECT   25   26
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   59
END

HMDB0240313
     RDKit          3D
4-Androsten-3beta,17beta-diol disulfate
 59 62  0  0  0  0  0  0  0  0999 V2000
    2.8314    0.1446   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5619    0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011   -1.7566   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.4083   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.2231   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6402    0.9159    0.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1101    1.9924    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    2.6084    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.4746   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.6263   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.5614   -0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5644    1.0011   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    0.4065    0.7538 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.7373    1.3205    1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    0.1484    2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -1.0529    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.2693   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8490   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.2726   -0.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9420    0.6697   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    0.3106    1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6849    1.2399    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    0.2469    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.7981    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   -0.6149    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -1.9633    0.0785 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2169   -1.7390    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -2.3168   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -3.2380    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.0122   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.3318   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.2089   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -2.3269    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -2.4313   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.3626   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.2979   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.5364    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.3359   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    2.7663    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.5864    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    2.8553   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    3.4772    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    2.5579    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -0.1151    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986   -1.0086    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    0.2826   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -1.1141   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.3481   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -1.5275   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.2176   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.2823   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.2907   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.3543    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.8874    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.8204    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.7218    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.2246    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -1.8210    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.0456    0.7121 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
 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  6
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  6
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  1
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 29 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3beta,17beta)-Androst-4-ene-3,17-diyl bis(hydrogen sulfate)	ChEBI
(3b,17b)-Androst-4-ene-3,17-diyl bis(hydrogen sulfate)	Generator
(3b,17b)-Androst-4-ene-3,17-diyl bis(hydrogen sulfuric acid)	Generator
(3b,17b)-Androst-4-ene-3,17-diyl bis(hydrogen sulphate)	Generator
(3b,17b)-Androst-4-ene-3,17-diyl bis(hydrogen sulphuric acid)	Generator
(3beta,17beta)-Androst-4-ene-3,17-diyl bis(hydrogen sulfuric acid)	Generator
(3beta,17beta)-Androst-4-ene-3,17-diyl bis(hydrogen sulphate)	Generator
(3beta,17beta)-Androst-4-ene-3,17-diyl bis(hydrogen sulphuric acid)	Generator
(3Β,17β)-androst-4-ene-3,17-diyl bis(hydrogen sulfate)	Generator
(3Β,17β)-androst-4-ene-3,17-diyl bis(hydrogen sulfuric acid)	Generator
(3Β,17β)-androst-4-ene-3,17-diyl bis(hydrogen sulphate)	Generator
(3Β,17β)-androst-4-ene-3,17-diyl bis(hydrogen sulphuric acid)	Generator
4-Androsten-3b,17b-diol disulfate	Generator
4-Androsten-3b,17b-diol disulfuric acid	Generator
4-Androsten-3b,17b-diol disulphate	Generator
4-Androsten-3b,17b-diol disulphuric acid	Generator
4-Androsten-3beta,17beta-diol disulfuric acid	Generator
4-Androsten-3beta,17beta-diol disulphate	Generator
4-Androsten-3beta,17beta-diol disulphuric acid	Generator
4-Androsten-3β,17β-diol disulfate	Generator
4-Androsten-3β,17β-diol disulfuric acid	Generator
4-Androsten-3β,17β-diol disulphate	Generator
4-Androsten-3β,17β-diol disulphuric acid	Generator
4-Androstenediol disulfuric acid	HMDB
4-Androstenediol disulphate	HMDB
4-Androstenediol disulphuric acid	HMDB
4-Androstene-3b,17b-diol disulfate	HMDB
4-Androstene-3b,17b-diol disulfuric acid	HMDB
4-Androstene-3b,17b-diol disulphate	HMDB
4-Androstene-3b,17b-diol disulphuric acid	HMDB
4-Androstene-3beta,17beta-diol disulfuric acid	HMDB
4-Androstene-3beta,17beta-diol disulphate	HMDB
4-Androstene-3beta,17beta-diol disulphuric acid	HMDB
4-Androstene-3β,17β-diol disulfate	HMDB
4-Androstene-3β,17β-diol disulfuric acid	HMDB
4-Androstene-3β,17β-diol disulphate	HMDB
4-Androstene-3β,17β-diol disulphuric acid	HMDB
4-Androstene-3beta,17beta-diol disulfate	HMDB
Androst-4-en-3beta,17beta-ylene sulfate	HMDB
Androst-4-en-3beta,17beta-ylene sulphate	HMDB
Androst-4-en-3β,17β-ylene sulfate	HMDB
Androst-4-en-3β,17β-ylene sulphate	HMDB
Androst-4-ene-3beta,17beta-diol 3,17-disulfate	HMDB
Androst-4-ene-3beta,17beta-diol 3,17-disulphate	HMDB
Androst-4-ene-3β,17β-diol 3,17-disulfate	HMDB
Androst-4-ene-3β,17β-diol 3,17-disulphate	HMDB
Androstenediol disulfate	HMDB
Androstenediol disulphate	HMDB
4-Androsten-3beta,17beta-diol disulfate	HMDB

Chemical Formula

C₁₉H₃₀O₈S₂

Average Molecular Weight

450.56

Monoisotopic Molecular Weight

450.138210274

IUPAC Name

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

CAS Registry Number

1357147-18-2

SMILES

[H][C@@]12CC[C@H](OS(O)(=O)=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/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

InChI Key

UWPTUYJASNIIJM-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
Delta-4-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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: 24816252)

Organ

Placenta (HMDB: HMDB0240313)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0240313)

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	-0.97	ALOGPS
logP	3.06	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.31 m³·mol⁻¹	ChemAxon
Polarizability	46.51 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]-	231.9	30932474
DeepCCS	[M+Na]+	206.202	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-3beta,17beta-diol disulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O	4533.2	Standard polar	33892256
4-Androsten-3beta,17beta-diol disulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O	3219.0	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O	3678.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O[Si](C)(C)C	3573.1	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O[Si](C)(C)C	3508.2	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O[Si](C)(C)C	4766.7	Standard polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O	3563.3	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O	3498.4	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O	4749.1	Standard polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O[Si](C)(C)C	3577.4	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O[Si](C)(C)C	3707.3	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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]2OS(=O)(=O)O[Si](C)(C)C	4647.6	Standard polar	33892256
4-Androsten-3beta,17beta-diol disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)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	3794.8	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)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	3816.7	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)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	4879.8	Standard polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3800.2	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3822.3	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,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](OS(=O)(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	4853.7	Standard polar	33892256
4-Androsten-3beta,17beta-diol disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)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	4016.5	Semi standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)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	4312.8	Standard non polar	33892256
4-Androsten-3beta,17beta-diol disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)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	4757.9	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 disulfate 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 disulfate 10V, Positive-QTOF	splash10-0udi-0019800000-a7757eb786bf7e3ad834	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 20V, Positive-QTOF	splash10-0zfr-0096000000-5c94c721117275f9900e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 40V, Positive-QTOF	splash10-00mp-1592000000-c76c3d31b5b1be573731	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 10V, Negative-QTOF	splash10-0002-0005900000-64725de0ce689f591dd6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 20V, Negative-QTOF	splash10-0gi1-1079100000-902e7f94588ce21152e6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 40V, Negative-QTOF	splash10-0f8i-9065000000-a666caa78563c7dd062a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 10V, Positive-QTOF	splash10-0udi-0002900000-d64b550422eb6f346c74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 20V, Positive-QTOF	splash10-0zmi-0091000000-d9d6087fc9775370a1de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 40V, Positive-QTOF	splash10-0pb9-4961000000-592d2646aa22737a0ecb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 10V, Negative-QTOF	splash10-0002-0000900000-c8698967a7d548475164	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 20V, Negative-QTOF	splash10-0002-9000200000-1db080bae05d677ddd47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol disulfate 40V, Negative-QTOF	splash10-0002-9000100000-7d3e3cd58a127b09b14f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Placenta

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	24816252	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

58163615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87120982

PDB ID

Not Available

ChEBI ID

133124

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

Shin SY, Fauman EB, Petersen AK, Krumsiek J, Santos R, Huang J, Arnold M, Erte I, Forgetta V, Yang TP, Walter K, Menni C, Chen L, Vasquez L, Valdes AM, Hyde CL, Wang V, Ziemek D, Roberts P, Xi L, Grundberg E, Waldenberger M, Richards JB, Mohney RP, Milburn MV, John SL, Trimmer J, Theis FJ, Overington JP, Suhre K, Brosnan MJ, Gieger C, Kastenmuller G, Spector TD, Soranzo N: An atlas of genetic influences on human blood metabolites. Nat Genet. 2014 Jun;46(6):543-550. doi: 10.1038/ng.2982. Epub 2014 May 11. [PubMed:24816252 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for 4-Androsten-3beta,17beta-diol disulfate (HMDB0240313)

MOL for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

3D MOL for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

3D SDF for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

3D-SDF for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

PDB for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

3D PDB for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

SMILES for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

INCHI for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

Structure for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

3D Structure for HMDB0240313 (4-Androsten-3beta,17beta-diol disulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra