Structure Database (LMSD)

H H H H HO O HO HO OH
Common Name
beta-Allocortolone
Systematic Name
5α-11-oxo-pregnane-3α,11β,17,20R,21-tetrol
Synonyms
LM ID
LMST02030234
Formula
C21H34O5
Exact Mass
Calculate m/z
366.240625
Sum Composition
ST 21:1;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)
JXCOSKURGJMQSG-IRSDPSERSA-N
InChi (Click to copy)
InChI=1S/C21H34O5/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/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13+,14-,15-,17+,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
O[C@@H]([C@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](CC[C@@]4([C@@]3([H])C(C[C@]12C)=O)C)O)O)CO

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Metabolic transformation of hydrocortisone-4-C14 in normal men.,
J Biol Chem, 1960
Pubmed ID: 13825604

Other Databases

CHEBI ID
184935
PubChem CID
12304028

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 363.73
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 2.80
Molar Refractivity 98.19

Admin

Created at
9th Aug 2019
Updated at
12th Jul 2023