LIPID MAPS

Structure Database (LMSD)

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Common Name

16-HOTrE

Systematic Name

16-hydroxy-9Z,12Z,14E-octadecatrienoic acid

Synonyms

LM ID

LMFA02000476

Formula

C₁₈H₃₀O₃

Exact Mass

Calculate m/z

294.219496

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

synthetic construct (#32630)

Oxylipin Standard

String Representations

InChiKey (Click to copy)

ILSZLGCGBGSHFR-CGLYFWTESA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+

SMILES (Click to copy)

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

Other Databases

CHEBI ID

190317

PubChem CID

13917179

Calculated Physicochemical Properties

Heavy Atoms 21

Rings

Aromatic Rings

Rotatable Bonds 13

Van der Waals Molecular Volume 335.77

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 4.92

Molar Refractivity 88.80

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Created at

9th Jan 2025

Updated at