MiMeDB: Showing metabocard for 5alpha-Pregnan-3beta,20alpha-diol disulfate (MMDBc0000706)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:53:10 UTC

Update Date

2024-04-30 19:33:34 UTC

Metabolite ID

MMDBc0000706

Metabolite Identification

Common Name

5alpha-Pregnan-3beta,20alpha-diol disulfate

Description

5alpha-Pregnan-3beta,20alpha-diol disulfate, also known as 5α-pregnan-3β,20α-ylene sulfate, 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-Pregnan-3beta,20alpha-diol disulfate is an extremely strong acidic compound (based on its pKa). 5alpha-Pregnan-3beta,20alpha-diol disulfate can be found in feces.

Structure

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


  Mrv1652303102017002D          

 36 39  0  0  0  0            999 V2000
10002.140810001.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.004110000.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8628 9998.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1483 9998.5357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7369 9999.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5619 9999.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4318 9998.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0041 9997.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7156 9998.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.429310000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.1408 9998.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0021 9999.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0021 9998.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7166 9998.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4311 9998.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2903 9999.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5758 9999.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5758 9998.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2903 9998.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429010001.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.714510000.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7145 9999.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4290 9999.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.143510000.6105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1435 9999.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.9281 9999.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.413010000.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.928210000.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.928210001.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.641810002.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.641810001.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.213610002.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.213210002.9279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.800310003.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.387510002.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.930910003.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18  3  1  1  0  0  0
 19 13  1  0  0  0  0
 13  8  1  6  0  0  0
 16 12  1  0  0  0  0
 12  2  1  1  0  0  0
 22 12  1  0  0  0  0
 22  9  1  6  0  0  0
 15 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
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 29 32  1  1  0  0  0
 23 25  1  0  0  0  0
 25 11  1  6  0  0  0
 20 24  1  0  0  0  0
 24  1  1  1  0  0  0
M  END

HMDB0094650
     RDKit          3D
5alpha-Pregnan-3beta,20alpha-diol disulfate
 67 70  0  0  0  0  0  0  0  0999 V2000
   -5.4906    0.4681   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -0.2134    0.2386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9284    0.5676    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.0135    2.6000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3404    0.4024    2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -1.4970    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    0.6968    4.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.8254    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5302   -1.8866   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.6694   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -1.0065   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0951   -0.4351   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7803   -1.4190   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -0.6759   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -0.5008   -0.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1419    0.0505   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.0444    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9061    0.9536    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    0.2207    0.6542 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4218   -1.1628    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    0.2088    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.1177   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    0.4470    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0147    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.2990    0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1515    1.8058    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0712    0.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571    0.9618    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    0.5236    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.0496   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5172    1.1502   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.4050   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    0.1025   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    1.5508   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.0699    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    1.6937    3.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.4190    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.7415   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -2.9121   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.1350   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.6681   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.7465    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.4919   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.6587   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.3154   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.3279   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.2657   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.5373   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -0.6521   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    1.0284   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.9649    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883    1.9553   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.0560    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.5452    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.5723    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -1.0877    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    2.1356   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    2.0454    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.3336    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.0001    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.9495    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.1525    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.3686    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.3696    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.7518   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    1.8830   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.8256   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30  8  1  0
 30 11  1  0
 27 12  1  0
 25 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 17 51  1  1
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
M  END


  Mrv1652303102017002D          

 36 39  0  0  0  0            999 V2000
10002.140810001.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.004110000.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8628 9998.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1483 9998.5357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7369 9999.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5619 9999.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4318 9998.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0041 9997.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7156 9998.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.429310000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.1408 9998.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0021 9999.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0021 9998.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7166 9998.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4311 9998.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2903 9999.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5758 9999.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5758 9998.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2903 9998.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429010001.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.714510000.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7145 9999.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4290 9999.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.143510000.6105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1435 9999.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.9281 9999.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.413010000.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.928210000.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.928210001.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.641810002.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.641810001.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.213610002.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.213210002.9279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.800310003.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.387510002.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.930910003.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18  3  1  1  0  0  0
 19 13  1  0  0  0  0
 13  8  1  6  0  0  0
 16 12  1  0  0  0  0
 12  2  1  1  0  0  0
 22 12  1  0  0  0  0
 22  9  1  6  0  0  0
 15 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
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 29 32  1  1  0  0  0
 23 25  1  0  0  0  0
 25 11  1  6  0  0  0
 20 24  1  0  0  0  0
 24  1  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000706

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
LSQGWMYMIHQKSA-ZVPCKFNKSA-N

> <FORMULA>
C21H36O8S2

> <MOLECULAR_WEIGHT>
480.63

> <EXACT_MASS>
480.185160467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.905165505469576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
3.889408668333335

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0406914057101249

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6430373988055056

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
113.9184

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094650
     RDKit          3D
5alpha-Pregnan-3beta,20alpha-diol disulfate
 67 70  0  0  0  0  0  0  0  0999 V2000
   -5.4906    0.4681   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -0.2134    0.2386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9284    0.5676    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.0135    2.6000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3404    0.4024    2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -1.4970    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    0.6968    4.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.8254    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5302   -1.8866   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.6694   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -1.0065   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0951   -0.4351   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7803   -1.4190   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -0.6759   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -0.5008   -0.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1419    0.0505   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.0444    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9061    0.9536    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    0.2207    0.6542 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4218   -1.1628    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    0.2088    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.1177   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    0.4470    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0147    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.2990    0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1515    1.8058    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0712    0.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571    0.9618    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    0.5236    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.0496   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5172    1.1502   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.4050   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    0.1025   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    1.5508   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.0699    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    1.6937    3.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.4190    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.7415   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -2.9121   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.1350   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.6681   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.7465    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.4919   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.6587   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.3154   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.3279   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.2657   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.5373   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -0.6521   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    1.0284   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.9649    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883    1.9553   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.0560    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.5452    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.5723    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -1.0877    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    2.1356   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    2.0454    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.3336    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.0001    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.9495    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.1525    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.3686    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.3696    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.7518   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    1.8830   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.8256   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30  8  1  0
 30 11  1  0
 27 12  1  0
 25 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 17 51  1  1
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8670.6638669.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6748667.029   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8662.6778663.165   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0    8661.3438663.933   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0    8660.5768665.267   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.1168665.267   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8660.0068663.161   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0    8666.6748662.393   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0    8668.0028664.724   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0    8669.3358667.029   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0    8670.6638664.724   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0    8666.6718665.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.6718663.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0048663.171   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.3388663.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3428666.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.0088665.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.0088663.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.3428663.171   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.3348668.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0008667.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0008666.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8669.3348665.496   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8670.6688667.806   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.6688666.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.1328665.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.0388667.036   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.1338668.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8672.1338669.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4658670.592   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0    8673.4658669.052   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0    8670.7998670.592   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0    8670.7988672.132   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0    8670.0278673.471   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8669.2578672.136   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8672.1388672.911   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   12                                                            
CONECT    3    4   18                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8   13                                                            
CONECT    9   22                                                            
CONECT   10   23                                                            
CONECT   11   25                                                            
CONECT   12   13   16    2   22                                             
CONECT   13   12   14   19    8                                             
CONECT   14   13   15                                                       
CONECT   15   14   23                                                       
CONECT   16   17   12                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19    3                                                  
CONECT   19   18   13                                                       
CONECT   20   21   24                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   12    9                                             
CONECT   23   22   15   10   25                                             
CONECT   24   25   28   20    1                                             
CONECT   25   24   26   23   11                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   29   31   24   27                                             
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   33   29                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0094650
HETATM    1  C1  UNL     1      -5.491   0.468  -0.944  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.910  -0.213   0.239  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.928   0.568   1.396  1.00  0.00           O  
HETATM    4  S1  UNL     1      -5.894  -0.013   2.600  1.00  0.00           S  
HETATM    5  O2  UNL     1      -7.340   0.402   2.431  1.00  0.00           O  
HETATM    6  O3  UNL     1      -5.778  -1.497   2.799  1.00  0.00           O  
HETATM    7  O4  UNL     1      -5.385   0.697   4.057  1.00  0.00           O  
HETATM    8  C3  UNL     1      -3.571  -0.825   0.068  1.00  0.00           C  
HETATM    9  C4  UNL     1      -3.530  -1.887  -1.019  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.179  -1.669  -1.722  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.413  -1.007  -0.651  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.095  -0.435  -0.966  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.780  -1.419  -1.715  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.096  -0.676  -1.988  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.755  -0.501  -0.653  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.142   0.050  -0.740  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.826   0.044   0.577  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.906   0.954   0.493  1.00  0.00           O  
HETATM   19  S2  UNL     1       7.376   0.221   0.654  1.00  0.00           S  
HETATM   20  O6  UNL     1       7.422  -1.163   0.083  1.00  0.00           O  
HETATM   21  O7  UNL     1       7.772   0.209   2.102  1.00  0.00           O  
HETATM   22  O8  UNL     1       8.565   1.118  -0.162  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.002   0.447   1.744  1.00  0.00           C  
HETATM   24  C14 UNL     1       2.570   0.015   1.693  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.947   0.299   0.317  1.00  0.00           C  
HETATM   26  C16 UNL     1       2.151   1.806   0.106  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.524  -0.071   0.383  1.00  0.00           C  
HETATM   28  C18 UNL     1      -0.357   0.962   1.003  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.772   0.524   1.172  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.403   0.050  -0.148  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.517   1.150  -1.128  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.915   0.405  -1.877  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.551   0.103  -1.092  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.633   1.551  -0.721  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.610  -1.070   0.486  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.465   1.694   3.997  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.319  -1.419   1.010  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.314  -1.742  -1.777  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.542  -2.912  -0.649  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.283  -1.135  -2.663  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.724  -2.668  -1.971  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.280  -1.746   0.178  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.081   0.492  -1.573  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.263  -1.659  -2.657  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.009  -2.315  -1.096  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.752  -1.328  -2.603  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.843   0.266  -2.481  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.856  -1.537  -0.214  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.717  -0.652  -1.415  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.185   1.028  -1.279  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.307  -0.965   0.737  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.188   1.955  -0.511  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.450  -0.056   2.653  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.076   1.545   1.993  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.010   0.572   2.466  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.492  -1.088   1.837  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.829   2.136  -0.881  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.231   2.045   0.206  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.654   2.334   0.953  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.427  -1.000   1.003  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.297   1.949   0.504  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.030   1.153   2.042  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.351   1.369   1.587  1.00  0.00           H  
HETATM   64  H33 UNL     1      -1.790  -0.370   1.832  1.00  0.00           H  
HETATM   65  H34 UNL     1      -1.559   1.752  -1.075  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.298   1.883  -0.948  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.576   0.826  -2.184  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    8   35
CONECT    3    4
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7   36
CONECT    8    9   30   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   30   42
CONECT   12   13   27   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   25   48
CONECT   16   17   49   50
CONECT   17   18   23   51
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   52
CONECT   23   24   53   54
CONECT   24   25   55   56
CONECT   25   26   27
CONECT   26   57   58   59
CONECT   27   28   60
CONECT   28   29   61   62
CONECT   29   30   63   64
CONECT   30   31
CONECT   31   65   66   67
END

HMDB0094650
     RDKit          3D
5alpha-Pregnan-3beta,20alpha-diol disulfate
 67 70  0  0  0  0  0  0  0  0999 V2000
   -5.4906    0.4681   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -0.2134    0.2386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9284    0.5676    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.0135    2.6000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3404    0.4024    2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -1.4970    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    0.6968    4.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.8254    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5302   -1.8866   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.6694   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -1.0065   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0951   -0.4351   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7803   -1.4190   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -0.6759   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -0.5008   -0.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1419    0.0505   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.0444    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9061    0.9536    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    0.2207    0.6542 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4218   -1.1628    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    0.2088    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.1177   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    0.4470    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0147    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.2990    0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1515    1.8058    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0712    0.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571    0.9618    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    0.5236    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.0496   -0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5172    1.1502   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.4050   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    0.1025   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    1.5508   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.0699    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    1.6937    3.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.4190    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.7415   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -2.9121   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.1350   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.6681   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.7465    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.4919   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.6587   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.3154   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.3279   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.2657   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -1.5373   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -0.6521   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    1.0284   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.9649    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883    1.9553   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.0560    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.5452    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.5723    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -1.0877    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    2.1356   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    2.0454    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.3336    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.0001    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.9495    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.1525    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.3686    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.3696    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.7518   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    1.8830   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.8256   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30  8  1  0
 30 11  1  0
 27 12  1  0
 25 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 17 51  1  1
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
M  END

Synonyms

Value	Source
(3beta,5alpha,20S)-Pregnane-3,20-diyl bis(hydrogen sulfate)	ChEBI
Pregnane-3,20-diol 3,20-disulfate	ChEBI
(3b,5a,20S)-Pregnane-3,20-diyl bis(hydrogen sulfate)	Generator
(3b,5a,20S)-Pregnane-3,20-diyl bis(hydrogen sulfuric acid)	Generator
(3b,5a,20S)-Pregnane-3,20-diyl bis(hydrogen sulphate)	Generator
(3b,5a,20S)-Pregnane-3,20-diyl bis(hydrogen sulphuric acid)	Generator
(3beta,5alpha,20S)-Pregnane-3,20-diyl bis(hydrogen sulfuric acid)	Generator
(3beta,5alpha,20S)-Pregnane-3,20-diyl bis(hydrogen sulphate)	Generator
(3beta,5alpha,20S)-Pregnane-3,20-diyl bis(hydrogen sulphuric acid)	Generator
(3Β,5α,20S)-pregnane-3,20-diyl bis(hydrogen sulfate)	Generator
(3Β,5α,20S)-pregnane-3,20-diyl bis(hydrogen sulfuric acid)	Generator
(3Β,5α,20S)-pregnane-3,20-diyl bis(hydrogen sulphate)	Generator
(3Β,5α,20S)-pregnane-3,20-diyl bis(hydrogen sulphuric acid)	Generator
Pregnane-3,20-diol 3,20-disulfuric acid	Generator
Pregnane-3,20-diol 3,20-disulphate	Generator
Pregnane-3,20-diol 3,20-disulphuric acid	Generator
5a-Pregnane-3b,20a-diol disulfate	Generator
5a-Pregnane-3b,20a-diol disulfuric acid	Generator
5a-Pregnane-3b,20a-diol disulphate	Generator
5a-Pregnane-3b,20a-diol disulphuric acid	Generator
5alpha-Pregnane-3beta,20alpha-diol disulfuric acid	Generator
5alpha-Pregnane-3beta,20alpha-diol disulphate	Generator
5alpha-Pregnane-3beta,20alpha-diol disulphuric acid	Generator
5Α-pregnane-3β,20α-diol disulfate	Generator
5Α-pregnane-3β,20α-diol disulfuric acid	Generator
5Α-pregnane-3β,20α-diol disulphate	Generator
5Α-pregnane-3β,20α-diol disulphuric acid	Generator
5a-Pregnan-3b,20a-diol disulfate	Generator
5a-Pregnan-3b,20a-diol disulfuric acid	Generator
5a-Pregnan-3b,20a-diol disulphate	Generator
5a-Pregnan-3b,20a-diol disulphuric acid	Generator
5alpha-Pregnan-3beta,20alpha-diol disulfuric acid	Generator
5alpha-Pregnan-3beta,20alpha-diol disulphate	Generator
5alpha-Pregnan-3beta,20alpha-diol disulphuric acid	Generator
5Α-pregnan-3β,20α-diol disulfate	Generator
5Α-pregnan-3β,20α-diol disulfuric acid	Generator
5Α-pregnan-3β,20α-diol disulphate	Generator
5Α-pregnan-3β,20α-diol disulphuric acid	Generator
Pregnane-3,20-diol 3,20-disulfate, (3alpha,5alpha,20S)-isomer	MeSH
5alpha-Pregnane-3beta,20 beta-diol 3,20-disulphate	MeSH
Pregnane-3,20-diol 3,20-disulfate, (3alpha,5beta,20S)-isomer	MeSH
5 alpha-Pregnane-3 beta,20 alpha-diol 3,20-disulfate	MeSH
5alpha-Pregnan-3beta,20alpha-ylene sulfate	HMDB
5alpha-Pregnan-3beta,20alpha-ylene sulphate	HMDB
5alpha-Pregnane-3beta,20alpha-diol disulfate	HMDB
5α-Pregnan-3β,20α-ylene sulfate	HMDB
5α-Pregnan-3β,20α-ylene sulphate	HMDB

Molecular Formula

C₂₁H₃₆O₈S₂

Average Mass

480.63

Monoisotopic Mass

480.185160467

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

LSQGWMYMIHQKSA-ZVPCKFNKSA-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
Pregnane-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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	3.89	ChemAxon
logS	-4.9	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	5	ChemAxon
Refractivity	113.92 m³·mol⁻¹	ChemAxon
Polarizability	50.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0019300000-5a0685e4600eeef21bde	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0093000000-2d858cd8b20e2f26fad8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-2391000000-a3409a8677245d01dc39	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-1c0fbb6a069f510420ec	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3000900000-9c95bc2366d6b03ad6df	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000100000-678a2530ff16e763f77d	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620

External Links

HMDB ID

HMDB0094650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5748360

PDB ID

Not Available

ChEBI ID

133119

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 5alpha-Pregnan-3beta,20alpha-diol disulfate (MMDBc0000706)

MOL for #<Metabolite:0x00007fdb0705f110>

3D MOL for #<Metabolite:0x00007fdb0705f110>

3D SDF for #<Metabolite:0x00007fdb0705f110>

3D-SDF for #<Metabolite:0x00007fdb0705f110>

PDB for #<Metabolite:0x00007fdb0705f110>

3D PDB for #<Metabolite:0x00007fdb0705f110>

SMILES for #<Metabolite:0x00007fdb0705f110>

INCHI for #<Metabolite:0x00007fdb0705f110>

Structure for #<Metabolite:0x00007fdb0705f110>

3D Structure for #<Metabolite:0x00007fdb0705f110>