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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-02-04 18:10:03 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5alpha-Androstan-3beta,17alpha-diol disulfate

Description

5alpha-Androstan-3beta,17alpha-diol disulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. 5alpha-Androstan-3beta,17alpha-diol disulfate was identified as one of forty plasma metabolites that could be used to predict gut microbiome Shannon diversity (PMID: 31477923 ). Shannon diversity is a metric that summarizes both species abundance and evenness, and it has been suggested as a marker for microbiome health.

Structure

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


  Mrv1652302042018562D          

 33 36  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
 9999.6371 9997.3692    0.0000 H   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  1  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
10001.777010000.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7769 9999.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5616 9999.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0464 9999.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.561610000.5238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.561610001.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.277910001.7624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.690810002.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.865110002.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.992210001.3495    0.0000 O   0  0  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14  4  1  1  0  0  0
 15 17  1  0  0  0  0
 17  9  1  6  0  0  0
 12 16  1  0  0  0  0
 16  1  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 16  1  0  0  0  0
 22 11  1  6  0  0  0
 19 23  1  0  0  0  0
 23 10  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 28 29  1  6  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 23 25  1  0  0  0  0
 25  3  1  6  0  0  0
 20 24  1  0  0  0  0
 24  2  1  1  0  0  0
M  END

HMDB0240625
     RDKit          3D
5alpha-Androstan-3beta,17alpha-diol disulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -1.3153   -1.3955   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.3927    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1530   -0.9557    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.3895    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.4027    0.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3392   -1.1178   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -0.5938   -0.0503 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0865    0.7670   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609   -1.5371   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441   -0.5686    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.3091   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.8114   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5419    1.6081   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    2.0071   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.7597   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0480    0.1012    0.5435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7446   -0.9421    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -0.9585    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1785   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6164   -0.9608   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.1291   -0.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7687    1.9200   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.6109   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.2926   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5664    0.4010    1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.5451    1.6372 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0130   -0.6870    3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -1.9065    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    0.1774    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.8996   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -2.0028   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.0910   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.7843    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.1348    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -2.3875    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.5427    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    0.3307    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    0.3507    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -0.3253   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.2064   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.4013    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.0774   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    2.5562   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.4363   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.7175   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.0526   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.9364    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.9473    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.8776    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.0197    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.6149    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.4752   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.3240   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.7421   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.6016    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.0110   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.7174   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    1.5982   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    2.3746    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.4266   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -0.1354    0.1725 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  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 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
 12  2  1  0
 21 15  1  0
 16  2  1  0
 24 19  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
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  6
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 29 61  1  0
M  END


  Mrv1652302042018562D          

 33 36  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
 9999.6371 9997.3692    0.0000 H   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  1  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
10001.777010000.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7769 9999.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.5616 9999.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0464 9999.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.561610000.5238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.561610001.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.277910001.7624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.690810002.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.865110002.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.992210001.3495    0.0000 O   0  0  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14  4  1  1  0  0  0
 15 17  1  0  0  0  0
 17  9  1  6  0  0  0
 12 16  1  0  0  0  0
 16  1  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 16  1  0  0  0  0
 22 11  1  6  0  0  0
 19 23  1  0  0  0  0
 23 10  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 28 29  1  6  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 23 25  1  0  0  0  0
 25  3  1  6  0  0  0
 20 24  1  0  0  0  0
 24  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240625

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8S2/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/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
JHFAETDERBWUOO-MFXFBURESA-N

> <FORMULA>
C19H32O8S2

> <MOLECULAR_WEIGHT>
452.58

> <EXACT_MASS>
452.153860338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.064293558859234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
3.313728367

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.9991337980662021

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6032029331196727

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
104.61479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240625
     RDKit          3D
5alpha-Androstan-3beta,17alpha-diol disulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -1.3153   -1.3955   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.3927    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1530   -0.9557    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.3895    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.4027    0.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3392   -1.1178   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -0.5938   -0.0503 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0865    0.7670   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609   -1.5371   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441   -0.5686    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.3091   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.8114   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5419    1.6081   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    2.0071   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.7597   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0480    0.1012    0.5435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7446   -0.9421    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -0.9585    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1785   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6164   -0.9608   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.1291   -0.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7687    1.9200   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.6109   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.2926   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5664    0.4010    1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.5451    1.6372 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0130   -0.6870    3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -1.9065    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    0.1774    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.8996   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -2.0028   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.0910   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.7843    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.1348    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -2.3875    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.5427    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    0.3307    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    0.3507    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -0.3253   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.2064   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.4013    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.0774   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    2.5562   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.4363   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.7175   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.0526   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.9364    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.9473    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.8776    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.0197    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.6149    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.4752   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.3240   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.7421   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.6016    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.0110   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.7174   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    1.5982   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    2.3746    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.4266   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -0.1354    0.1725 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  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 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
 12  2  1  0
 21 15  1  0
 16  2  1  0
 24 19  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
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  6
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 29 61  1  0
M  END

HEADER    PROTEIN                                 04-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-FEB-20         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    8665.9898661.756   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0    8668.6508666.387   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0    8667.3188664.083   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0    8664.6588665.612   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.3248664.842   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.3248663.301   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.6588662.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.9868664.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.9868663.301   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.3208662.532   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.6548663.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.6508667.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.3168667.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.3168665.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.6508664.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.9848667.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.9848665.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.4488665.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.3538666.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8671.4488667.644   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8671.4488669.186   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0    8672.7858669.956   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0    8673.5568671.290   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8672.0158671.290   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8674.1198669.186   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5   14                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9   17                                                            
CONECT   10   23                                                            
CONECT   11   22                                                            
CONECT   12   13   16                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15    4                                                  
CONECT   15   14   17                                                       
CONECT   16   17   12    1   22                                             
CONECT   17   16   18   15    9                                             
CONECT   18   17   19                                                       
CONECT   19   18   23                                                       
CONECT   20   21   24                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   16   11                                             
CONECT   23   22   19   10   25                                             
CONECT   24   25   28   20    2                                             
CONECT   25   24   26   23    3                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   29   24   27                                                  
CONECT   29   30   28                                                       
CONECT   30   33   32   31   29                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0240625
HETATM    1  C1  UNL     1      -1.315  -1.395  -1.022  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.422  -0.393   0.079  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.153  -0.956   1.302  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.532  -1.389   0.949  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.320  -0.403   0.154  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.339  -1.118  -0.505  1.00  0.00           O  
HETATM    7  S1  UNL     1      -6.859  -0.594  -0.050  1.00  0.00           S  
HETATM    8  O2  UNL     1      -7.086   0.767  -0.644  1.00  0.00           O  
HETATM    9  O3  UNL     1      -7.861  -1.537  -0.641  1.00  0.00           O  
HETATM   10  O4  UNL     1      -6.944  -0.569   1.618  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.534   0.309  -0.904  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.207   0.811  -0.360  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.542   1.608  -1.429  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.137   2.007  -1.044  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.599   0.760  -0.646  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.048   0.101   0.544  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.745  -0.942   1.203  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.207  -0.959   1.000  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.738  -0.178  -0.144  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.616  -0.961  -1.426  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.977   1.129  -0.221  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.769   1.920  -1.180  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.210   1.611  -0.753  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.143   0.293  -0.007  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.566   0.401   1.307  1.00  0.00           O  
HETATM   26  S2  UNL     1       5.893  -0.545   1.637  1.00  0.00           S  
HETATM   27  O6  UNL     1       6.013  -0.687   3.130  1.00  0.00           O  
HETATM   28  O7  UNL     1       5.811  -1.906   1.011  1.00  0.00           O  
HETATM   29  O8  UNL     1       7.309   0.177   1.090  1.00  0.00           O  
HETATM   30  H1  UNL     1      -1.247  -0.900  -2.015  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.247  -2.003  -1.055  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.481  -2.091  -0.945  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.614  -1.784   1.766  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.214  -0.135   2.045  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.566  -2.388   0.454  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.088  -1.543   1.921  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.836   0.331   0.811  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.989   0.351   1.945  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.365  -0.325  -1.806  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.100   1.206  -1.229  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.439   1.401   0.556  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.594   1.077  -2.379  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.115   2.556  -1.551  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.347   2.436  -1.930  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.175   2.717  -0.209  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.644   0.053  -1.501  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.285   0.936   1.267  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.302  -1.947   0.933  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.556  -0.878   2.318  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.554  -2.020   0.865  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.760  -0.615   1.925  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.601  -1.475  -1.577  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.476  -0.324  -2.319  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.849  -1.742  -1.403  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.008   1.602   0.778  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.616   3.011  -0.945  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.598   1.717  -2.237  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.898   1.598  -1.598  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.561   2.375   0.001  1.00  0.00           H  
HETATM   60  H31 UNL     1       4.824  -0.427  -0.527  1.00  0.00           H  
HETATM   61  H32 UNL     1       7.466  -0.135   0.172  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   12   16
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   11   37
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   38
CONECT   11   12   39   40
CONECT   12   13   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   21   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   21   24
CONECT   20   52   53   54
CONECT   21   22   55
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   60
CONECT   25   26
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   61
END

HMDB0240625
     RDKit          3D
5alpha-Androstan-3beta,17alpha-diol disulfate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -1.3153   -1.3955   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.3927    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1530   -0.9557    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.3895    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.4027    0.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3392   -1.1178   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -0.5938   -0.0503 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0865    0.7670   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609   -1.5371   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441   -0.5686    1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.3091   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.8114   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5419    1.6081   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    2.0071   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.7597   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0480    0.1012    0.5435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7446   -0.9421    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -0.9585    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1785   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6164   -0.9608   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.1291   -0.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7687    1.9200   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.6109   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.2926   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5664    0.4010    1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.5451    1.6372 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0130   -0.6870    3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -1.9065    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    0.1774    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.8996   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -2.0028   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.0910   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.7843    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.1348    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -2.3875    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.5427    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    0.3307    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    0.3507    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -0.3253   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.2064   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.4013    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.0774   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    2.5562   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.4363   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.7175   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.0526   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.9364    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.9473    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.8776    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.0197    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.6149    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.4752   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.3240   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.7421   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.6016    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.0110   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.7174   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    1.5982   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    2.3746    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.4266   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -0.1354    0.1725 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  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 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
 12  2  1  0
 21 15  1  0
 16  2  1  0
 24 19  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
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  6
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 29 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha,17alpha)-Androstane-3,17-diyl bis(hydrogen sulfate)	ChEBI
(3b,5a,17a)-Androstane-3,17-diyl bis(hydrogen sulfate)	Generator
(3b,5a,17a)-Androstane-3,17-diyl bis(hydrogen sulfuric acid)	Generator
(3b,5a,17a)-Androstane-3,17-diyl bis(hydrogen sulphate)	Generator
(3b,5a,17a)-Androstane-3,17-diyl bis(hydrogen sulphuric acid)	Generator
(3beta,5alpha,17alpha)-Androstane-3,17-diyl bis(hydrogen sulfuric acid)	Generator
(3beta,5alpha,17alpha)-Androstane-3,17-diyl bis(hydrogen sulphate)	Generator
(3beta,5alpha,17alpha)-Androstane-3,17-diyl bis(hydrogen sulphuric acid)	Generator
(3Β,5α,17α)-androstane-3,17-diyl bis(hydrogen sulfate)	Generator
(3Β,5α,17α)-androstane-3,17-diyl bis(hydrogen sulfuric acid)	Generator
(3Β,5α,17α)-androstane-3,17-diyl bis(hydrogen sulphate)	Generator
(3Β,5α,17α)-androstane-3,17-diyl bis(hydrogen sulphuric acid)	Generator
5a-Androstane-3b,17a-diol disulfate	Generator
5a-Androstane-3b,17a-diol disulfuric acid	Generator
5a-Androstane-3b,17a-diol disulphate	Generator
5a-Androstane-3b,17a-diol disulphuric acid	Generator
5alpha-Androstane-3beta,17alpha-diol disulfuric acid	Generator
5alpha-Androstane-3beta,17alpha-diol disulphate	Generator
5alpha-Androstane-3beta,17alpha-diol disulphuric acid	Generator
5Α-androstane-3β,17α-diol disulfate	Generator
5Α-androstane-3β,17α-diol disulfuric acid	Generator
5Α-androstane-3β,17α-diol disulphate	Generator
5Α-androstane-3β,17α-diol disulphuric acid	Generator
5alpha-Androstan-3beta,17alpha-diol disulfate	HMDB
5alpha-Androstan-3beta,17alpha-diol disulphate	HMDB, Generator
5α-Androstan-3β,17α-diol disulfate	HMDB, Generator
5α-Androstan-3β,17α-diol disulphate	HMDB, Generator
5a-Androstan-3b,17a-diol disulfate	Generator
5a-Androstan-3b,17a-diol disulfuric acid	Generator
5a-Androstan-3b,17a-diol disulphate	Generator
5a-Androstan-3b,17a-diol disulphuric acid	Generator
5alpha-Androstan-3beta,17alpha-diol disulfuric acid	Generator
5alpha-Androstan-3beta,17alpha-diol disulphuric acid	Generator
5Α-androstan-3β,17α-diol disulfuric acid	Generator
5Α-androstan-3β,17α-diol disulphuric acid	Generator

Chemical Formula

C₁₉H₃₂O₈S₂

Average Molecular Weight

452.58

Monoisotopic Molecular Weight

452.153860338

IUPAC Name

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

Traditional Name

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

CAS Registry Number

89453-66-7

SMILES

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

InChI Identifier

InChI=1S/C19H32O8S2/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/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1

InChI Key

JHFAETDERBWUOO-MFXFBURESA-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
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: 31477923)

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	-0.87	ALOGPS
logP	3.31	ChemAxon
logS	-4.4	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	104.61 m³·mol⁻¹	ChemAxon
Polarizability	47.06 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]-	243.466	30932474
DeepCCS	[M+Na]+	217.653	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Androstan-3beta,17alpha-diol disulfate	[H][C@@]12CC[C@@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O	4251.5	Standard polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate	[H][C@@]12CC[C@@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O	3337.4	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate	[H][C@@]12CC[C@@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O	3677.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Androstan-3beta,17alpha-diol disulfate,1TMS,isomer #1	C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O[Si](C)(C)C	3524.2	Semi standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TMS,isomer #1	C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O[Si](C)(C)C	3516.4	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TMS,isomer #1	C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O[Si](C)(C)C	4779.3	Standard polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TMS,isomer #2	C[C@]12CC[C@H](OS(=O)(=O)O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O	3533.5	Semi standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TMS,isomer #2	C[C@]12CC[C@H](OS(=O)(=O)O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O	3522.6	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TMS,isomer #2	C[C@]12CC[C@H](OS(=O)(=O)O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O	4728.9	Standard polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,2TMS,isomer #1	C[C@]12CC[C@H](OS(=O)(=O)O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O[Si](C)(C)C	3539.8	Semi standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,2TMS,isomer #1	C[C@]12CC[C@H](OS(=O)(=O)O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O[Si](C)(C)C	3723.7	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,2TMS,isomer #1	C[C@]12CC[C@H](OS(=O)(=O)O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OS(=O)(=O)O[Si](C)(C)C	4624.6	Standard polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3743.5	Semi standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	3834.9	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4889.7	Standard polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OS(=O)(=O)O)C1	3765.0	Semi standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OS(=O)(=O)O)C1	3853.7	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OS(=O)(=O)O)C1	4834.1	Standard polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1	3977.5	Semi standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1	4340.8	Standard non polar	33892256
5alpha-Androstan-3beta,17alpha-diol disulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1	4727.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-3beta,17alpha-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 - 5alpha-Androstan-3beta,17alpha-diol disulfate 10V, Negative-QTOF	splash10-0udi-0000900000-9950b041d95e0821557b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-3beta,17alpha-diol disulfate 20V, Negative-QTOF	splash10-0udj-7000900000-aa0196952253c079a4d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-3beta,17alpha-diol disulfate 40V, Negative-QTOF	splash10-0002-9000200000-8152a3a701767558f4a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-3beta,17alpha-diol disulfate 10V, Positive-QTOF	splash10-0udi-0002900000-7d5948e032d77b00a41a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-3beta,17alpha-diol disulfate 20V, Positive-QTOF	splash10-0ab9-0092000000-a47f27f0f65376635a64	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-3beta,17alpha-diol disulfate 40V, Positive-QTOF	splash10-0a4i-2982000000-fbf2afdc8496b4e2df87	2021-09-25	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

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	31477923	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

58163610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90186425

PDB ID

Not Available

ChEBI ID

133112

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

Wilmanski T, Rappaport N, Earls JC, Magis AT, Manor O, Lovejoy J, Omenn GS, Hood L, Gibbons SM, Price ND: Blood metabolome predicts gut microbiome alpha-diversity in humans. Nat Biotechnol. 2019 Oct;37(10):1217-1228. doi: 10.1038/s41587-019-0233-9. Epub 2019 Sep 2. [PubMed:31477923 ]

Showing metabocard for 5alpha-Androstan-3beta,17alpha-diol disulfate (HMDB0240625)

MOL for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

3D MOL for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

3D SDF for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

3D-SDF for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

PDB for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

3D PDB for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

SMILES for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

INCHI for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

Structure for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

3D Structure for HMDB0240625 (5alpha-Androstan-3beta,17alpha-diol disulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra