Structure Database (LMSD)

Common Name
Omphalotol A
Systematic Name
13R-hydroxy-8-oxo-octadeca-9E,11E-dienoic acid
Synonyms
LM ID
LMFA02000390
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Omphalotus japonicus (#72119)
Agaricomycetes (#155619)
Two New Fatty Acid Derivatives, Omphalotols A and B and Anti-Helicobacter pylori Fatty Acid Derivatives from Poisonous Mushroom Omphalotus japonicus.,
Pharmaceuticals (Basel), 2022
Pubmed ID: 35215253

String Representations

InChiKey (Click to copy)
HAENZAKQJHHPIT-BRKJJSFFSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16,19H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+/t16-/m1/s1
SMILES (Click to copy)
C(CCCCCCC(=O)/C=C/C=C/[C@H](O)CCCCC)(=O)O

Other Databases

PubChem CID
171120900

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.32
Molar Refractivity 89.29

Admin

Created at
13th Mar 2022
Updated at
13th Mar 2022