Structure Database (LMSD)

Systematic Name
4-Pregnene-17α,20α-diol-3,11-dione
Synonyms
  • 17alpha,20alpha-dihydroxy-4-pregnene-3,11-dione
LM ID
LMST02030294
Status
Active
Exact Mass
Calculate m/z
346.21441
Formula
C21H30O4
Abbrev
ST 21:3;O4
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
GEVWLWBRCPGHPV-BDFCOIRRSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/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/h10,12,15-16,18,22,25H,4-9,11H2,1-3H3/t12-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)[C@@](O)([C@H](C)O)CC[C@@]21[H]

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 349.66
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.38
Molar Refractivity 94.75

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

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