Structure Database (LMSD)

O H HO H H H H
Common Name
3beta-hydroxy-5alpha-pregnan-20-one
Systematic Name
3β-hydroxy-5α-pregnan-20-one
Synonyms
  • (3beta,5alpha)-3-hydroxypregnan-20-one
  • 3beta-hydroxy-5alpha-pregnane-20-one
  • 5alpha-pregnan-3beta-ol-20-one
  • allopregnan-3beta-ol-20-one
LM ID
LMST02030173
Formula
C21H34O2
Exact Mass
Calculate m/z
318.25588
Sum Composition
ST 21:1;O2
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)
AURFZBICLPNKBZ-FZCSVUEKSA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,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@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@]13[H]

References

Other Databases

KEGG ID
C15484
HMDB ID
HMDB0001455
CHEBI ID
11909
PubChem CID
92787
SwissLipids ID
SLM:000485663
Cayman ID
32708

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 337.36
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.88
Molar Refractivity 92.42

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Created at
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Updated at
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