LIPID MAPS

Structure Database (LMSD)

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Systematic Name

4-oxo-2E,9E,17-octadecatrienoic acid

Synonyms

LM ID

LMFA02000365

Formula

C₁₈H₂₈O₃

Exact Mass

Calculate m/z

292.203845

Sum Composition

FA 18:4;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YUAMLBJTILMTGK-DSIBUQCCSA-N

InChi (Click to copy)

InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,9-10,15-16H,1,3-8,11-14H2,(H,20,21)/b10-9+,16-15+

SMILES (Click to copy)

C(/C=C/C(=O)CCCC/C=C/CCCCCCC=C)(=O)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Hygrophorus eburneus (#104226)

Agaricomycetes (#155619)

Unusual Bioactive 4-Oxo-2-alkenoic Fatty Acids from Hygrophorus eburneus,
Zeitschrift für Naturforschung B, 2014

DOI: 10.1515/znb-2005-0105

Other Databases

PubChem CID

102586821

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 333.13

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 4.84

Molar Refractivity 87.29

Admin

Created at

22nd Jun 2020

Updated at