Structure Database (LMSD)

Common Name
12-HOTE
Systematic Name
12-hydroxy-6Z,9Z,13E,15Z-octadecatetraenoic acid
Synonyms
LM ID
LMFA02000470
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203846
Sum Composition
FA 18:4;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)
ZEGJXPHHTDTDCY-QNMIXUEKSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-6,9,11-12,14,17,19H,2,7-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,6-5-,12-9-,14-11+
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O

Other Databases

PubChem CID
44222905

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.69
Molar Refractivity 88.71

Admin

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