Structure Database (LMSD)

Common Name
6(Z),10(E),12(Z)-9-HOTrE
Systematic Name
9-hydroxyoctadeca-6Z,10E,12Z-trienoic acid
Synonyms
LM ID
LMFA02000440
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Active
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]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Oxylipin Standard

String Representations

InChiKey (Click to copy)
JIYAONITMKZUHD-FTQXOWNPSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21)/b8-6-,12-9-,14-11+
SMILES (Click to copy)
C(CCCC/C=C\CC(O)/C=C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
10379717

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
27th Nov 2024
Updated at
27th Nov 2024