Structure Database (LMSD)

Common Name
5alpha-pregnane-3alpha, 20alpha, 21-triol
Systematic Name
Synonyms
LM ID
LMST02030337
Formula
C21H36O3
Exact Mass
Calculate m/z
336.266446
Sum Composition
ST 21:0;O3
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of 5-alpha-pregnane-3-alpha, 20-alpha, 21-triol in human pregnancy plasma.,
Steroids, 1968
Pubmed ID: 5674525

String Representations

InChiKey (Click to copy)
KTOAERDTKFSYSF-CDEKRKRLSA-N
InChi (Click to copy)
InChI=1S/C21H36O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-19,22-24H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@]2([H])CC[C@@]3([H])[C@@]4(CC[C@]([H])([C@H](CO)O)[C@@]4(C)CC[C@]3([H])[C@@]12C)[H]

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 348.79
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.22
Molar Refractivity 95.83

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Created at
6th Feb 2025
Updated at
19th Feb 2025