Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-25 17:30:18 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240579

Secondary Accession Numbers

None

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 3-sulfate or 5a-pregnan-3b,20b-diol 3-sulfuric acid, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on 5alpha-Pregnan-3beta,20beta-diol 3-sulfate.

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>
HMDB0240579

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₂₁H₃₆O₅S

Average Molecular Weight

400.57

Monoisotopic Molecular Weight

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

64997-50-8

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

Ontology

Not Available

Placenta (HMDB: HMDB0240579)

Source

Exogenous

Exogenous (HMDB: HMDB0240579)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.89	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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.155	30932474
DeepCCS	[M+Na]+	208.171	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Pregnan-3beta,20beta-diol 3-sulfate	[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	3534.9	Standard polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate	[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	3087.1	Standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate	[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	3357.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3244.9	Semi standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,1TMS,isomer #2	C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3264.4	Semi standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3288.1	Semi standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3416.1	Standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3939.2	Standard polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3513.3	Semi standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,1TBDMS,isomer #2	C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3482.6	Semi standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3744.1	Semi standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4011.7	Standard non polar	33892256
5alpha-Pregnan-3beta,20beta-diol 3-sulfate,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4095.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 10V, Positive-QTOF	splash10-0f89-0019400000-1867b6cebeabf7bde326	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 20V, Positive-QTOF	splash10-0zg0-0395000000-323c052d8fcf386f1401	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 40V, Positive-QTOF	splash10-0a4j-7950000000-c17af405e36599cab918	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 10V, Negative-QTOF	splash10-0002-0009000000-c31c0110c9d333eee7cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 20V, Negative-QTOF	splash10-0002-1009000000-75fe1e02e8f3dbb2d0f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 40V, Negative-QTOF	splash10-0002-4009000000-785b44709f54dd0e64c3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 (HMDB0240579)

MOL for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

3D MOL for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

3D SDF for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

3D-SDF for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

PDB for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

3D PDB for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

SMILES for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

INCHI for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

Structure for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

3D Structure for HMDB0240579 (5alpha-Pregnan-3beta,20beta-diol 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra