Structure Database (LMSD)

Common Name
prednisolone
Systematic Name
11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
Synonyms
  • (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
  • 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione
  • 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol
  • 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene
  • Delta(1)-dehydrocortisol
  • Delta(1)-dehydrohydrocortisone
  • Delta(1)-hydrocortisone
  • Prednisolone
  • hydroretrocortine
  • metacortandralone
LM ID
LMST02030179
Formula
C21H28O5
Exact Mass
Calculate m/z
360.193675
Sum Composition
ST 21:4;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
OIGNJSKKLXVSLS-VWUMJDOOSA-N
InChi (Click to copy)
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@]12([C@]3([H])[C@]([H])([C@@]4([H])[C@](C)(C[C@@H]3O)[C@@](O)(C(=O)CO)CC4)CCC1=CC(=O)C=C2)C

Other Databases

Wikipedia
prednisolone
KEGG ID
C07369
HMDB ID
HMDB0014998
CHEBI ID
8378
PubChem CID
5755
Cayman ID
20866
PDB ID
TUA
GuidePharm ID
2866

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 355.81
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.42
Molar Refractivity 96.56

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Created at
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Updated at
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