Structure Database (LMSD)
Common Name
methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate
Systematic Name
methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate
Synonyms
LM ID
LMFA01050152
Formula
Exact Mass
Calculate m/z
254.115425
Sum Composition
Status
Active
3D model of methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate
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)
GMLSPPGVFGIUKF-HWKANZROSA-N
InChi (Click to copy)
InChI=1S/C13H18O5/c1-18-13(17)6-2-4-9-10(5-3-7-14)12(16)8-11(9)15/h3,5,7,9-10,12,16H,2,4,6,8H2,1H3/b5-3+
SMILES (Click to copy)
C1(C(=O)CC(O)C1/C=C/C=O)CCCC(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Prostaglandin-Like Substances, Precursors of Red Pigment, Formed during Autoxidation of Methyl Arachidonate,
j Agric Food Chem, 1988
j Agric Food Chem, 1988
DOI:
10.1021/jf00079a004
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
1
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
254.49
Topological Polar Surface Area
80.67
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
0.94
Molar Refractivity
64.19
Admin
Created at
-
Updated at
6th Jun 2022