Structure Database (LMSD)
Common Name
5beta-pregnane-3,20-dione
Systematic Name
5β-pregnane-3,20-dione
Synonyms
- (5BETA)-PREGNANE-3,20-DIONE
- 3,20-pregnanedione
- 5beta-Pregnane-3,20-dione
- 5beta-dihydroprogesterone
- 5beta-pregnan-3,20-dione
LM ID
LMST02030146
Formula
Exact Mass
Calculate m/z
316.24023
Sum Composition
Status
Active
3D model of 5beta-pregnane-3,20-dione
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XMRPGKVKISIQBV-XWOJZHJZSA-N
InChi (Click to copy)
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@]3([H])CC(CC[C@]3(C)[C@]21[H])=O
References
Other Databases
Wikipedia
KEGG ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
334.72
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.80
Molar Refractivity
90.91
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](https://lipidmaps.org/assets/images/reactions/Legend_LMSD.png)
Admin
Created at
-
Updated at
9th Jun 2022