Structure Database (LMSD)
Common Name
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
Systematic Name
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
Synonyms
LM ID
LMFA01050151
Formula
Exact Mass
Calculate m/z
310.178025
Sum Composition
Status
Active
3D model of methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
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)
HJQXDNVSMCDIJM-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C17H26O5/c1-22-17(21)10-6-4-2-3-5-8-13-14(9-7-11-18)16(20)12-15(13)19/h7,9,11,13-14,16,20H,2-6,8,10,12H2,1H3/b9-7+
SMILES (Click to copy)
C1(C(=O)CC(O)C1/C=C/C=O)CCCCCCCC(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Prostaglandin-like substances formed during autoxidation of methyl linolenate,
Lipids, 1986
Lipids, 1986
DOI:
10.1007/BF02534051
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
323.69
Topological Polar Surface Area
80.67
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
2.50
Molar Refractivity
82.66
Admin
Created at
-
Updated at
27th Apr 2022