Structure Database (LMSD)

Common Name
9-KOT
Systematic Name
9-oxo-10E,12Z,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000371
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Glechoma hederacea (#28509)
Magnoliopsida (#3398)
Occurrence of free and esterified lipoxygenase products in leaves of Glechoma hederacea L. and other Labiatae.,
Eur J Biochem, 1989
Pubmed ID: 2598926

String Representations

InChiKey (Click to copy)
ACHDMUPTZYZIGR-CUHSZNQNSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
SMILES (Click to copy)
C(CCCCCCCC(=O)/C=C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
142251
PubChem CID
11380794
Cayman ID
10009215

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.84
Molar Refractivity 87.29

Admin

Created at
21st Jul 2020
Updated at
8th Feb 2021