Structure Database (LMSD)

Common Name
11-Oxo-9(10)-EpOME
Systematic Name
11-oxo-9,10-epoxy-(12Z)-octadecenoate
Synonyms
LM ID
LMFA02000406
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;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]
Epoxy fatty acids [FA0107]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
A systems approach for discovering linoleic acid derivatives that potentially mediate pain and itch.,
Sci Signal, 2017
Pubmed ID: 28831021

String Representations

InChiKey (Click to copy)
KNJVAURHORWMMN-XFXZXTDPSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,16,18H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-
SMILES (Click to copy)
C(CCCCCCCC1OC1C(=O)/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
137399222

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 334.84
Topological Polar Surface Area 66.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 87.93

Admin

Created at
8th Feb 2023
Updated at
8th Feb 2023