Structure Database (LMSD)

Common Name
16,17-didehydropregnenolone
Systematic Name
3β-hydroxypregna-5,16-dien-20-one
Synonyms
  • (3beta)-3-hydroxypregna-5,16-dien-20-one
  • 16,17-Didehydropregnenolone
  • 16-dehydropregnenolone
  • 5,16-pregnadien-3beta-ol-20-one
  • Delta(16)-pregnenolone
LM ID
LMST02030164
Formula
C21H30O2
Exact Mass
Calculate m/z
314.22458
Sum Composition
ST 21:3;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)
YLFRRPUBVUAHSR-RRPFGEQOSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1([C@]3(CC=C1C(=O)C)[H])C

References

Other Databases

KEGG ID
C06392
CHEBI ID
27486
PubChem CID
92871

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 332.08
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.72
Molar Refractivity 92.37

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Created at
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Updated at
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