Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030026
Common NameAldosterone (W)
Systematic Name11β,21-dihydroxy-3,20-dioxo-pregn-4-ene-18-al
Synonyms-
Exact Mass
360.1937 (neutral)    Calculate m/z:
FormulaC21H28O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
LIPIDBANK IDSST0129
PubChem CID5839
KEGG IDC01780
HMDB IDHMDB00037
CHEBI ID27584
SWISSLIPIDS IDSLM:000485683
CAYMAN ID15273
InChIKeyPQSUYGKTWSAVDQ-ZVIOFETBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
Click to highlight InChI
SMILES
[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]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume		355.81Topological Polar
Surface Area		91.67Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		5
 logP2.42Molar
Refractivity		95.07