Structure Database (LMSD)

Systematic Name
5β-pregnane-11β,17α,20β,21-tetrol-3-one
Synonyms
LM ID
LMST02030274
Formula
C22H36O5
Exact Mass
Calculate m/z
380.256275
Sum Composition
ST 22:1;O5
Status
Active
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)
CICRNRSOXWLCAD-YRQNTWANSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-20-9-7-14(24)10-13(20)5-6-15-16-4-3-8-22(27,18(26)12-23)21(16,2)11-17(25)19(15)20/h13,15-19,23,25-27H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,19-,20+,21+,22+/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC[C@](O)([C@@H](CO)O)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171118654

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 381.03
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.19
Molar Refractivity 102.81

Admin

Created at
11th Aug 2022
Updated at
11th Aug 2022