LIPID MAPS

Structure Database (LMSD)

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Systematic Name

2,4-Hexadienedioic acid 1-ethyl ester

Synonyms

LM ID

LMFA07011183

Formula

C₈H₁₀O₄

Exact Mass

Calculate m/z

170.05791

Sum Composition

WE 8:3;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lycopodiastrum casuarinoides (#73626)

Lycopodiopsida (#1521260)

New unsaturated fatty acids from the aerial parts of Lycopodiastrum casuarinoides,
Phytochemistry Letts, 2021

DOI: 10.1016/j.phytol.2020.11.004

String Representations

InChiKey (Click to copy)

YBLSYYBXEJACDQ-GGWOSOGESA-N

InChi (Click to copy)

InChI=1S/C8H10O4/c1-2-12-8(11)6-4-3-5-7(9)10/h3-6H,2H2,1H3,(H,9,10)/b5-3+,6-4+

SMILES (Click to copy)

C(/C=C/C=C/C(=O)O)(=O)OCC

Other Databases

PubChem CID

15576075

Calculated Physicochemical Properties

Heavy Atoms 12

Rings

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 171.56

Topological Polar Surface Area 63.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 1.03

Molar Refractivity 43.04

Admin

Created at

2nd Oct 2021

Updated at