LIPID MAPS

Structure Database (LMSD)

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Common Name

12-HOTrE

Systematic Name

12-hydroxy-9Z,13E,15Z-octadecatrienoic acid

Synonyms

LM ID

LMFA02000471

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)

WOZLPPGKSWZLBI-YMVUBCEOSA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14,17,19H,2,5-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,12-9-,14-11+

SMILES (Click to copy)

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

Other Databases

PubChem CID

23815432

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

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