Structure Database (LMSD)

Common Name
3alpha-hydroxy-5beta-pregnan-20-one
Systematic Name
3α-hydroxy-5β-pregnan-20-one
Synonyms
  • (3alpha,5beta)-3-hydroxypregnan-20-one
  • 3alpha-Hydroxy-5beta-pregnane-20-one
  • pregnan-3alpha-ol-20-one
  • pregnanolone
LM ID
LMST02030175
Status
Active
Exact Mass
Calculate m/z
318.25588
Formula
C21H34O2
Abbrev
ST 21:1;O2
Show lipids differing only in stereochemistry/bond geometry
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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-YZRLXODZSA-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-/m1/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
C05480
HMDB ID
HMDB0062782
CHEBI ID
1712
PubChem CID
31402

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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