Structure Database (LMSD)

Common Name
Delta(1)-progesterone
Systematic Name
pregna-1,4-diene-3,20-dione
Synonyms
  • 1,2-dehydroprogesterone
  • 1,2-didehydroprogesterone
  • 1-Dehydroprogesterone
  • Pregna-1,4-diene-3,20-dione
  • delta1-Progesterone
LM ID
LMST02030147
Formula
C21H28O2
Exact Mass
Calculate m/z
312.20893
Sum Composition
ST 21:4;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)
QIEPWCSVQYUPIY-LEKSSAKUSA-N
InChi (Click to copy)
InChI=1S/C21H28O2/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/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC2[C@](C)(C=CC(=O)C=2)[C@@]2([H])CC[C@@]3(C)[C@@]([H])(CC[C@@H]3C(C)=O)[C@]12[H]

References

Other Databases

KEGG ID
C14677
CHEBI ID
34073
PubChem CID
247929

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 329.44
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.50
Molar Refractivity 90.79

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Created at
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Updated at
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