Structure Database (LMSD)

Common Name
3(Z),6(Z),9(Z),15(Z)-12,13-DiHOTE-ODPA
Systematic Name
12,13-dihydroxyoctadeca-3Z,6Z,9Z,15Z-tetraenoic acid
Synonyms
LM ID
LMFA02000448
Formula
C18H28O4
Exact Mass
Calculate m/z
308.19876
Sum Composition
FA 18:4;O2
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)
UTJJDXGOKIBOLZ-RHBCWKDISA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3-5,8-12,16-17,19-20H,2,6-7,13-15H2,1H3,(H,21,22)/b5-4-,10-3-,11-8-,12-9-
SMILES (Click to copy)
C(C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 341.92
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.95
Molar Refractivity 90.61

Admin

Created at
27th Nov 2024
Updated at
27th Nov 2024