Structure Database (LMSD)
Common Name
clavirin I
Systematic Name
9-oxo-12S-acetoxy-2,3,4,5-tetranor-7Z,10Z,14Z-prostatetrienaldehyde-cyclo[8,12]
Synonyms
LM ID
LMFA03120025
Formula
Exact Mass
Calculate m/z
290.15181
Sum Composition
Status
Active
3D model of clavirin I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GQEGEZIKMJIZMB-YSFYDQBUSA-N
InChi (Click to copy)
InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10+/t17-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C([H])=O
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
1
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
309.62
Topological Polar Surface Area
60.44
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
3.37
Molar Refractivity
81.20
Admin
Created at
-
Updated at
5th Apr 2022