Structure database (LMSD)

  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 Compound ID (CID)5839
METABOLOMICS ID-
KEGG IDC01780
HMDB IDHMDB00037
YMDB ID-
CHEBI ID27584
InChIKeyPQSUYGKTWSAVDQ-ZVIOFETBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](C(=O)CO)[C@@]3(C[C@@H](O)[C@@H]21)C=O
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    
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