LIPID MAPS

Structure Database (LMSD)

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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

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

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

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

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