Structure Database (LMSD)

Common Name
Aldosterone
Systematic Name
11β,21-dihydroxy-3,20-dioxo-pregn-4-ene-18-al
Synonyms
  • 11beta,21-dihydroxy-3,20-diketo-4-pregnen-18-al
LM ID
LMST02030026
Formula
C21H28O5
Exact Mass
Calculate m/z
360.193675
Sum Composition
ST 21:4;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View ion mobility data

Classification

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

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
[Constitution of aldosterone, a new mineralocorticoid].,
Experientia, 1954
Pubmed ID: 13161890

String Representations

InChiKey (Click to copy)
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
InChi (Click to copy)
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C=O)[C@@H](C(=O)CO)CC[C@@]21[H])[H]

Other Databases

Wikipedia
Aldosterone
KEGG ID
C01780
HMDB ID
HMDB00037
CHEBI ID
27584
LIPIDBANK ID
SST0129
PubChem CID
5839
SwissLipids ID
SLM:000485683
Cayman ID
15273
PDB ID
AS4
GuidePharm ID
2872

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 355.81
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.42
Molar Refractivity 95.07

Admin

Created at
-
Updated at
4th Jan 2024