Structure Database (LMSD)

H O OH H H H OH HO
Common Name
Pregnanetriolone
Systematic Name
5β-Pregnane-3α,17α,20α-triol-11-one
Synonyms
LM ID
LMST02030290
Formula
C21H34O4
Exact Mass
Calculate m/z
350.24571
Sum Composition
ST 21:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
WKFXHNDWEHDGQD-ZQRGSSBZSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)[C@@](O)([C@H](C)O)CC[C@@]21[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Isolierung von 3α, 17, 20α-Trioxy-pregnanon-(11) aus pathologischem menschlichem Harn. Steroide, 7. Mitteilung,
Helv Chim Acta, 1953

Other Databases

KEGG ID
C15368
CHEBI ID
79870
PubChem CID
254631

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 354.94
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.54
Molar Refractivity 96.29

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

Admin

Created at
25th Aug 2022
Updated at
25th Aug 2022