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
C13H18O5
Exact Mass
Calculate m/z
254.115425
Sum Composition
FA 13:4;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]
Fatty esters [FA07]
Short fatty esters [FA0710]

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

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

Other Databases

CHEBI ID
168669
LIPIDBANK ID
DFA8095
PubChem CID
5282976

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

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Created at
-
Updated at
6th Jun 2022