Structure Database (LMSD)

OH S O O O O H H H
Common Name
pregnenolone sulfate
Systematic Name
20-oxopregn-5-en-3β-yl sulfate
Synonyms
  • (3beta)-3-(sulfooxy)pregn-5-en-20-one
  • 5-pregnen-3beta-ol-20-one sulfate
  • pregnenolone sulfate
LM ID
LMST05020014
Formula
C21H32O5S
Exact Mass
Calculate m/z
396.197047
Sum Composition
ST 21:2;O2;S
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
DIJBBUIOWGGQOP-QGVNFLHTSA-N
InChi (Click to copy)
InChI=1S/C21H32O5S/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/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1C[C@H](OS(O)(=O)=O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1([C@]3(CC[C@@H]1C(=O)C)[H])C

References

Other Databases

Wikipedia
pregnenolone_sulfate
KEGG ID
C18044
HMDB ID
HMDB0060382
CHEBI ID
35420
PubChem CID
105074
PDB ID
A8W
GuidePharm ID
4290

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 379.60
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.88
Molar Refractivity 102.71

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Created at
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Updated at
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