Structure Database (LMSD)

Common Name
18-oxo-dihydrocortisol
Systematic Name
5β-Pregnane-11β,17α,21-triol-3,20-dione-18-al
Synonyms
  • 11beta,17,21-Trihydroxy-3,20-dioxo-5beta-pregnan-18-al
LM ID
LMST02030297
Formula
C21H30O6
Exact Mass
Calculate m/z
378.20424
Sum Composition
ST 21:3;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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ⓘ 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.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
BTTLJNRZXYMCBD-RYZABUCPSA-N
InChi (Click to copy)
InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h11-12,14-16,18,22,25,27H,2-10H2,1H3/t12-,14+,15+,16+,18-,19+,20-,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C=O)[C@@](O)(C(CO)=O)CC[C@@]21[H]

Other Databases

PubChem CID
171118802

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 367.24
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.90
Molar Refractivity 97.07

Admin

Created at
25th Aug 2022
Updated at
25th Aug 2022