LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

12S-HETrE

Systematic Name

12S-hydroxy-5Z,8Z,12Z-eicosatrienoic acid

Synonyms

LM ID

LMFA03050037

Formula

C₂₀H₃₄O₃

Exact Mass

Calculate m/z

322.250796

Sum Composition

FA 20:3;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View spectra on LIPID MAPS Standard Spectra DB

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Investigations of human platelet-type 12-lipoxygenase: role of lipoxygenase products in platelet activation.,
J Lipid Res, 2012

Pubmed ID: 22984144

String Representations

InChiKey (Click to copy)

RFAKHEWADWLSJX-GRRZJBAJSA-N

InChi (Click to copy)

InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m1/s1

SMILES (Click to copy)

C(/CC[C@H](O)C/C=C\CCCCC)=C/C/C=C\CCCC(=O)O

Other Databases

PubChem CID

9923198

Calculated Physicochemical Properties

Heavy Atoms 23

Rings

Aromatic Rings

Rotatable Bonds 15

Van der Waals Molecular Volume 370.37

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 5.70

Molar Refractivity 98.04

Admin

Created at

8th May 2025

Updated at