Structure Database (LMSD)

Common Name
5alpha-dihydrodeoxycorticosterone
Systematic Name
21-hydroxy-5α-pregnane-3,20-dione
Synonyms
LM ID
LMST02030134
Formula
C21H32O3
Exact Mass
Calculate m/z
332.235145
Sum Composition
ST 21:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Stress-induced deoxycorticosterone-derived neurosteroids modulate GABA(A) receptor function and seizure susceptibility.,
J Neurosci, 2002
Pubmed ID: 11978855

String Representations

InChiKey (Click to copy)
USPYDUPOCUYHQL-KVHKMPIWSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H]

Other Databases

KEGG ID
C18040
CHEBI ID
81468
PubChem CID
6451493

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 343.51
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.06
Molar Refractivity 92.81

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Created at
-
Updated at
5th Mar 2021