Structure Database (LMSD)
Common Name
Omphalotol B
Systematic Name
methyl 11S,12R-dihydroxy-8-oxo-9E-octadecenoate
Synonyms
LM ID
LMFA02000391
Formula
Exact Mass
Calculate m/z
342.240625
Sum Composition
Status
Active
3D model of Omphalotol B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Pharmaceuticals (Basel), 2022
Pubmed ID:
35215253
Other Databases
PubChem CID
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