LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

9(Z),15(Z)-13-oxo-ODE

Systematic Name

13-oxo-octadeca-9Z,15Z-dienoic acid

Synonyms

LM ID

LMFA02000420

Formula

C₁₈H₃₀O₃

Exact Mass

Calculate m/z

294.219495

Sum Composition

FA 18:3;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

gut metagenome (#749906)

α-Linolenic acid-derived metabolites from gut lactic acid bacteria induce differentiation of anti-inflammatory M2 macrophages through G protein-coupled receptor 40.,
FASEB J, 2018

Pubmed ID: 28904023

String Representations

InChiKey (Click to copy)

PUMIBSUJPRFRQZ-DFLDIKSJSA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11H,2,4-6,8,10,12-16H2,1H3,(H,20,21)/b9-7-,11-3-

SMILES (Click to copy)

C(CCCCCCC/C=C\CCC(=O)C/C=C\CC)(=O)O

Other Databases

PubChem CID

45934154

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 335.77

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.06

Molar Refractivity 87.38

Admin

Created at

19th Nov 2024

Updated at