Structure Database (LMSD)
Common Name
Omphalotol C
Systematic Name
13S-hydroxy-8-oxo-9E,11E-octadecadienoic acid
Synonyms
LM ID
LMFA02000491
Formula
Exact Mass
Calculate m/z
310.214411
Sum Composition
Status
Curated
3D model of Omphalotol C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aspergillus tabacinus
(#1220209)
Eurotiomycetes
(#147545)
New antimicrobial butanolides from a deep sea-derived fungus Aspergillus tabacinus LW82.,
J Antibiot (Tokyo), 2025
J Antibiot (Tokyo), 2025
Pubmed ID:
40490501
String Representations
InChiKey (Click to copy)
HAENZAKQJHHPIT-NRJQCZOGSA-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-/m0/s1
SMILES (Click to copy)
C(CCCCCCC(=O)/C=C/C=C/[C@@H](O)CCCCC)(=O)O
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
23rd Jun 2025
Updated at
23rd Jun 2025