Structure Database (LMSD)

Common Name
15-HOTrE
Systematic Name
15-hydroxy-9Z,12Z,16E-octadecatrienoic acid
Synonyms
LM ID
LMFA02000475
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

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
No citation found

String Representations

InChiKey (Click to copy)
IRMCFUPSKCOLOC-IYCVJFIFSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4,6,10,12,14,17,19H,3,5,7-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,12-10-,14-2+
SMILES (Click to copy)
C(CCCCCCC/C=C\C/C=C\CC(O)/C=C/C)(=O)O

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

Admin

Created at
9th Jan 2025
Updated at
9th Jan 2025