Structure Database (LMSD)
Common Name
Allopregnanolone
Systematic Name
3α-hydroxy-5α-pregnane-20-one
Synonyms
- (3alpha,5alpha)-3-hydroxypregnan-20-one
- allopregnan-3alpha-ol-20-one
- brexanolone
LM ID
LMST02030130
Formula
Exact Mass
Calculate m/z
318.25588
Sum Composition
Status
Active
3D model of Allopregnanolone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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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References
String Representations
InChiKey (Click to copy)
AURFZBICLPNKBZ-SYBPFIFISA-N
InChi (Click to copy)
InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,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])CC[C@]1(C)[C@@H](C(=O)C)CC[C@@]21[H]
Other Databases
Wikipedia
KEGG ID
HMDB 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
337.36
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.88
Molar Refractivity
92.42
Admin
Created at
-
Updated at
15th Dec 2020