Structure Database (LMSD)

O O H H
Common Name
pregna-4,9(11)-diene-3,20-dione
Systematic Name
pregna-4,9(11)-diene-3,20-dione
Synonyms
  • Pregna-4,9(11)-diene-3,20-dione
LM ID
LMST01031018
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]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
LCXMRSLFWMMCAS-WRJHFWDFSA-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/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)(C3=CC[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2

References

Other Databases

KEGG ID
C04084
CHEBI ID
16744
PubChem CID
11966183

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 4.64
Molar Refractivity 90.86

Admin

Created at
-
Updated at
-