MiMeDB: Showing metabocard for 5alpha-Pregnan-3beta,20beta-diol 3-sulfate (MMDBc0000757)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:54:18 UTC

Update Date

2024-04-30 19:33:37 UTC

Metabolite ID

MMDBc0000757

Metabolite Identification

Common Name

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

Description

5alpha-Pregnan-3beta,20beta-diol 3-sulfate, also known as 5α-pregnan-3β,20β-diol 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,20beta-diol 3-sulfate has been identified in the human placenta (PMID: 32033212 ).

Structure

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


  Mrv1652310251919322D          

 32 35  0  0  0  0            999 V2000
 9995.9847 9995.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8480 9994.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7068 9991.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9924 9992.3793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5810 9993.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4059 9993.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2759 9991.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8480 9991.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5595 9992.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2732 9994.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9847 9992.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8460 9993.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.8460 9992.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.5605 9991.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2750 9992.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1342 9993.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4198 9993.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4198 9992.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1342 9991.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2729 9994.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5584 9994.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5584 9993.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.2729 9993.2167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.9874 9994.4540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.9874 9993.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7719 9993.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2568 9994.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7720 9994.7091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7720 9995.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4856 9995.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4856 9995.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0574 9995.9464    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
 29 32  1  6  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

HMDB0240579
     RDKit          3D
5alpha-Pregnan-3beta,20beta-diol 3-sulfate
 63 66  0  0  0  0  0  0  0  0999 V2000
   -5.7559   -0.4266   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    0.8454   -0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1204    1.5528    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.7861    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0046    0.0573    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -0.3764    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    0.2982    1.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4067   -0.2274    0.9777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4838    0.2792    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.4038    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.0600    0.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7510   -0.5772    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    0.2072   -0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6219   -0.3876   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.6754   -0.7322 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7137    0.1663    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    2.0671   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406    0.7678   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.1152   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.5157   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.1679   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4183   -1.6576   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    0.4204   -0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7664    0.3690   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.0439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    0.1948    0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8355   -1.2281   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -0.1732   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -1.1456    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.8991   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    1.4575   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    1.4354    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.8504    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.7487    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -0.8485    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.1225    3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4797    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.3766    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.3187    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.3692    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.0493    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.4876    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.0997    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    1.1567    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.6563    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.4424    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.2365   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    0.8849   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.8801   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.8417   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    0.3573   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.6151   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.9706   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -1.9811   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -2.2543    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    1.4979   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.9670   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.6407   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    1.0107   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    2.0577   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -1.8114   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.3250   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.7644    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  1
  8 39  1  6
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 13 47  1  1
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END


  Mrv1652310251919322D          

 32 35  0  0  0  0            999 V2000
 9995.9847 9995.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8480 9994.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7068 9991.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9924 9992.3793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5810 9993.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4059 9993.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2759 9991.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8480 9991.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5595 9992.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2732 9994.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9847 9992.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8460 9993.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.8460 9992.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.5605 9991.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2750 9992.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1342 9993.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4198 9993.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4198 9992.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1342 9991.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2729 9994.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5584 9994.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5584 9993.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.2729 9993.2167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.9874 9994.4540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.9874 9993.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7719 9993.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2568 9994.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7720 9994.7091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7720 9995.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4856 9995.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4856 9995.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0574 9995.9464    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
 29 32  1  6  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>
MMDBc0000757

> <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)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
ZIVKBPVUJZDVBI-XFHAOOBSSA-N

> <FORMULA>
C21H36O5S

> <MOLECULAR_WEIGHT>
400.57

> <EXACT_MASS>
400.228345433

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.33818405249395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
2.493873184325

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.003403432454316

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.512901104251049

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8655291163476287

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
103.92660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240579
     RDKit          3D
5alpha-Pregnan-3beta,20beta-diol 3-sulfate
 63 66  0  0  0  0  0  0  0  0999 V2000
   -5.7559   -0.4266   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    0.8454   -0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1204    1.5528    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.7861    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0046    0.0573    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -0.3764    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    0.2982    1.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4067   -0.2274    0.9777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4838    0.2792    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.4038    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.0600    0.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7510   -0.5772    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    0.2072   -0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6219   -0.3876   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.6754   -0.7322 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7137    0.1663    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    2.0671   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406    0.7678   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.1152   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.5157   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.1679   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4183   -1.6576   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    0.4204   -0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7664    0.3690   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.0439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    0.1948    0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8355   -1.2281   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -0.1732   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -1.1456    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.8991   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    1.4575   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    1.4354    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.8504    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.7487    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -0.8485    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.1225    3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4797    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.3766    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.3187    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.3692    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.0493    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.4876    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.0997    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    1.1567    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.6563    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.4424    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.2365   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    0.8849   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.8801   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.8417   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    0.3573   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.6151   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.9706   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -1.9811   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -2.2543    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    1.4979   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.9670   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.6407   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    1.0107   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    2.0577   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -1.8114   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.3250   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.7644    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  1
  8 39  1  6
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 13 47  1  1
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END

HEADER    PROTEIN                                 25-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-19         0                                  
HETATM    1  C   UNK     0    8659.1718657.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8655.1838655.537   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8651.1868651.673   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0    8649.8528652.441   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0    8649.0858653.775   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8650.6248653.775   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8648.5158651.669   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0    8655.1838650.901   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0    8656.5118653.232   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0    8657.8438655.537   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0    8659.1718653.232   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0    8655.1798653.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8655.1798652.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8656.5138651.679   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8657.8478652.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8653.8518654.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8652.5178653.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8652.5178652.449   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8653.8518651.679   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8657.8438657.084   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8656.5098656.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8656.5098654.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8657.8438654.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8659.1768656.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8659.1768654.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8660.6418654.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8661.5468655.544   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8660.6418656.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8660.6418658.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8661.9738659.100   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0    8661.9738657.560   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0    8659.3078659.100   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   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0240579
HETATM    1  C1  UNL     1      -5.756  -0.427  -0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.143   0.845  -0.163  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.120   1.553   0.574  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.924   0.786   0.634  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.005   0.057   1.942  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.567  -0.376   2.277  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.760   0.298   1.224  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.407  -0.227   0.978  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.484   0.279   2.125  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.832  -0.404   1.914  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.390   0.060   0.609  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.751  -0.577   0.360  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.394   0.207  -0.762  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.622  -0.388  -1.040  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.890   0.675  -0.732  1.00  0.00           S  
HETATM   16  O3  UNL     1       7.714   0.166   0.443  1.00  0.00           O  
HETATM   17  O4  UNL     1       6.396   2.067  -0.455  1.00  0.00           O  
HETATM   18  O5  UNL     1       7.941   0.768  -2.043  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.533   0.115  -1.982  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.110   0.516  -1.764  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.490  -0.168  -0.565  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.418  -1.658  -0.813  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.152   0.420  -0.274  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.766   0.369  -1.440  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.089   1.044  -1.065  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.703   0.195   0.015  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.835  -1.228  -0.410  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.784  -0.173  -1.011  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.962  -1.146   0.213  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.243  -0.899  -1.477  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.937   1.458  -1.077  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.974   1.435   1.547  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.645   1.850   0.902  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.318   0.749   2.768  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.604  -0.849   1.931  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.299  -0.123   3.309  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.451  -1.480   2.146  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.701   1.377   1.473  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.293  -1.319   0.990  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.609   1.369   2.020  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.021  -0.049   3.055  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.682  -1.488   1.987  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.524  -0.100   2.714  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.576   1.157   0.696  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.660  -1.656   0.112  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.337  -0.442   1.277  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.529   1.236  -0.404  1.00  0.00           H  
HETATM   48  H21 UNL     1       8.884   0.885  -1.764  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.649  -0.880  -2.454  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.961   0.842  -2.733  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.556   0.357  -2.695  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.109   1.615  -1.534  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.175  -1.971  -1.560  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.437  -1.981  -1.213  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.615  -2.254   0.097  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.310   1.498  -0.013  1.00  0.00           H  
HETATM   57  H30 UNL     1      -0.341   0.967  -2.252  1.00  0.00           H  
HETATM   58  H31 UNL     1      -0.985  -0.641  -1.806  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.773   1.011  -1.942  1.00  0.00           H  
HETATM   60  H33 UNL     1      -1.928   2.058  -0.693  1.00  0.00           H  
HETATM   61  H34 UNL     1      -1.902  -1.811  -0.153  1.00  0.00           H  
HETATM   62  H35 UNL     1      -2.887  -1.325  -1.535  1.00  0.00           H  
HETATM   63  H36 UNL     1      -3.651  -1.764   0.095  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32
CONECT    4    5   26   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   26   38
CONECT    8    9   23   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   21   44
CONECT   12   13   45   46
CONECT   13   14   19   47
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   23
CONECT   22   53   54   55
CONECT   23   24   56
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   27
CONECT   27   61   62   63
END

HMDB0240579
     RDKit          3D
5alpha-Pregnan-3beta,20beta-diol 3-sulfate
 63 66  0  0  0  0  0  0  0  0999 V2000
   -5.7559   -0.4266   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    0.8454   -0.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1204    1.5528    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.7861    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0046    0.0573    1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -0.3764    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    0.2982    1.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4067   -0.2274    0.9777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4838    0.2792    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.4038    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.0600    0.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7510   -0.5772    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    0.2072   -0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6219   -0.3876   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.6754   -0.7322 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7137    0.1663    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    2.0671   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406    0.7678   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.1152   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.5157   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.1679   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4183   -1.6576   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    0.4204   -0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7664    0.3690   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.0439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    0.1948    0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8355   -1.2281   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -0.1732   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -1.1456    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.8991   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    1.4575   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    1.4354    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.8504    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.7487    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -0.8485    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.1225    3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.4797    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.3766    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.3187    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.3692    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.0493    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.4876    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.0997    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    1.1567    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.6563    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.4424    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.2365   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    0.8849   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.8801   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.8417   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    0.3573   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.6151   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.9706   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -1.9811   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -2.2543    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    1.4979   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.9670   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.6407   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    1.0107   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    2.0577   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -1.8114   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.3250   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.7644    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  4  1  0
 26  7  1  0
 23  8  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  1
  8 39  1  6
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 13 47  1  1
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END

Synonyms

Value	Source
5a-Pregnan-3b,20b-diol 3-sulfate	Generator
5a-Pregnan-3b,20b-diol 3-sulfuric acid	Generator
5a-Pregnan-3b,20b-diol 3-sulphate	Generator
5a-Pregnan-3b,20b-diol 3-sulphuric acid	Generator
5alpha-Pregnan-3beta,20beta-diol 3-sulfuric acid	Generator
5alpha-Pregnan-3beta,20beta-diol 3-sulphate	Generator
5alpha-Pregnan-3beta,20beta-diol 3-sulphuric acid	Generator
5Α-pregnan-3β,20β-diol 3-sulfate	Generator
5Α-pregnan-3β,20β-diol 3-sulfuric acid	Generator
5Α-pregnan-3β,20β-diol 3-sulphate	Generator
5Α-pregnan-3β,20β-diol 3-sulphuric acid	Generator
5alpha-Pregnan-3beta,20beta-diol monosulfate	HMDB
5alpha-Pregnan-3beta,20beta-diol monosulphate	HMDB
5alpha-Pregnan-3beta,20beta-diol sulfate	HMDB
5alpha-Pregnan-3beta,20beta-diol sulphate	HMDB
5Α-pregnan-3β,20β-diol 3-sulphic acid	HMDB
5Α-pregnan-3β,20β-diol monosulfate	HMDB
5Α-pregnan-3β,20β-diol monosulphate	HMDB
5Α-pregnan-3β,20β-diol monosulphic acid	HMDB
5Α-pregnan-3β,20β-diol sulfate	HMDB
5Α-pregnan-3β,20β-diol sulphate	HMDB
5Α-pregnan-3β,20β-diol sulphic acid	HMDB
5alpha-Pregnan-3beta,20beta-diol 3-sulfate	HMDB

Molecular Formula

C₂₁H₃₆O₅S

Average Mass

400.57

Monoisotopic Mass

400.228345433

IUPAC Name

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

Traditional Name

[(1S,2S,5S,7S,10R,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[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)O

InChI Identifier

InChI=1S/C21H36O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1

InChI Key

ZIVKBPVUJZDVBI-XFHAOOBSSA-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
20-hydroxysteroid
Pregnane-skeleton
Hydroxysteroid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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	0.0027 g/L	ALOGPS
logP	0.89	ALOGPS
logP	2.49	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.93 m³·mol⁻¹	ChemAxon
Polarizability	45.34 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

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	splash10-0f89-0019400000-1867b6cebeabf7bde326	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg0-0395000000-323c052d8fcf386f1401	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-7950000000-c17af405e36599cab918	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-c31c0110c9d333eee7cb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1009000000-75fe1e02e8f3dbb2d0f9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-4009000000-785b44709f54dd0e64c3	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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 feces; Human ; Human saliva; Human mucosa	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

External Links

HMDB ID

HMDB0240579

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8085855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9910204

PDB ID

Not Available

ChEBI ID

Not Available

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,20beta-diol 3-sulfate (MMDBc0000757)

MOL for #<Metabolite:0x00007fdb44766020>

3D MOL for #<Metabolite:0x00007fdb44766020>

3D SDF for #<Metabolite:0x00007fdb44766020>

3D-SDF for #<Metabolite:0x00007fdb44766020>

PDB for #<Metabolite:0x00007fdb44766020>

3D PDB for #<Metabolite:0x00007fdb44766020>

SMILES for #<Metabolite:0x00007fdb44766020>

INCHI for #<Metabolite:0x00007fdb44766020>

Structure for #<Metabolite:0x00007fdb44766020>

3D Structure for #<Metabolite:0x00007fdb44766020>