Structure Database (LMSD)

Common Name
Omphalotol B
Systematic Name
methyl 11S,12R-dihydroxy-8-oxo-9E-octadecenoate
Synonyms
LM ID
LMFA02000391
Formula
C19H34O5
Exact Mass
Calculate m/z
342.240625
Sum Composition
FA 19:2;O3
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)
QEZBBWZDIOPSQQ-MCXRAWCPSA-N
InChi (Click to copy)
InChI=1S/C19H34O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-15,17-18,21-22H,3-13H2,1-2H3/b15-14+/t17-,18+/m1/s1
SMILES (Click to copy)
C(CCCCCCC(=O)/C=C/[C@H](O)[C@H](O)CCCCCC)(=O)OC

Other Databases

PubChem CID
171120901

Calculated Physicochemical Properties

Heavy Atoms 24
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 373.29
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.89
Molar Refractivity 95.66

Admin

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