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
C17H26O5
Exact Mass
Calculate m/z
310.178025
Sum Composition
FA 17:4;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 formed during autoxidation of methyl linolenate,
Lipids, 1986

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

Other Databases

CHEBI ID
143034
LIPIDBANK ID
DFA8078
PubChem CID
5282975

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

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Created at
-
Updated at
27th Apr 2022