LIPID MAPS

Structure Database (LMSD)

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Systematic Name

2E-Octadecene-4-ynedioic acid

Synonyms

LM ID

LMFA01170160

Formula

C₁₈H₂₈O₄

Exact Mass

Calculate m/z

308.19876

Sum Composition

FA 18:4;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PABFFLLJEGWXPY-JQIJEIRASA-N

InChi (Click to copy)

InChI=1S/C18H28O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h14,16H,1-9,11,13,15H2,(H,19,20)(H,21,22)/b16-14+

SMILES (Click to copy)

C(/C=C/C#CCCCCCCCCCCCCC(=O)O)(=O)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Nanodea muscosa (#463667)

Magnoliopsida (#3398)

Acetylenic acids from the aerial parts of Nanodea muscosa.,
J Nat Prod, 2003

Pubmed ID: 12762819

Other Databases

PubChem CID

21629652

Calculated Physicochemical Properties

Heavy Atoms 22

Rings

Aromatic Rings

Rotatable Bonds 13

Van der Waals Molecular Volume 341.92

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 4.40

Molar Refractivity 87.59

Admin

Created at

24th May 2022

Updated at