Structure Database (LMSD)

Common Name
5alpha-pregnane-3,20-dione
Systematic Name
5α-pregnane-3,20-dione
Synonyms
  • 3,20-allopregnanedione
  • 3,20-dioxo-5alpha-pregnane
  • 5-alpha-dihydroprogesterone
  • 5alpha-Pregnane-3,20-dione
  • 5alpha-dihydroprogesterone
LM ID
LMST02030170
Formula
C21H32O2
Exact Mass
Calculate m/z
316.24023
Sum Composition
ST 21:2;O2
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 graph legend

String Representations

InChiKey (Click to copy)
XMRPGKVKISIQBV-BJMCWZGWSA-N
InChi (Click to copy)
InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@@]3([H])CC(CC[C@]3(C)[C@]21[H])=O

Other Databases

KEGG ID
C03681
HMDB ID
HMDB0003759
CHEBI ID
28952
PubChem CID
92810
SwissLipids ID
SLM:000485382
Cayman ID
31505

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 334.72
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.80
Molar Refractivity 90.91

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Created at
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Updated at
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