Structure Database (LMSD)

Common Name
15-HEDE
Systematic Name
15-hydroxy-11Z,13E-eicosadienoic acid
Synonyms
LM ID
LMFA03000036
Formula
C20H36O3
Exact Mass
Calculate m/z
324.266446
Sum Composition
FA 20:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Other Eicosanoids [FA0300]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Structural requirements for the inhibition of 5-lipoxygenase by 15-hydroxyeicosa-5,8,11,13-tetraenoic acid analogues.,
J Med Chem, 1987
Pubmed ID: 3806609

String Representations

InChiKey (Click to copy)
ZTRWPEHMGCHTIT-QWAPPMFBSA-N
InChi (Click to copy)
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+
SMILES (Click to copy)
C(CCCCCCCCC/C=C\C=C\C(O)CCCCC)(=O)O

Other Databases

CHEBI ID
72847
PubChem CID
13723965
Cayman ID
37700

Calculated Physicochemical Properties

Heavy Atoms 23
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 373.01
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.92
Molar Refractivity 98.13

Admin

Created at
10th Dec 2024
Updated at
10th Dec 2024