Structure Database (LMSD)

H HO O H O O OH H
Common Name
Aldosterone hemiacetal
Systematic Name
18xi,21-dihydroxy-11β,18-epoxypregn-4-ene-3,20-dione
Synonyms
  • 18,11-hemiacetal of 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al
LM ID
LMST02030145
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
QUQBHBRVKLEOEI-UBWIUKTRSA-N
InChi (Click to copy)
InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H]1OC(O)[C@]3([C@@H](C(=O)CO)CC[C@@]23[H])C1)[H]

References

Other Databases

KEGG ID
C18039
CHEBI ID
30834
PubChem CID
5461066

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 346.09
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.86
Molar Refractivity 94.40

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Created at
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Updated at
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