Structure Database (LMSD)
Systematic Name
12S,13S-dihydroxy-7-oxo-octadeca-8E,10E-dienoic acid
Synonyms
LM ID
LMFA02000485
Formula
Exact Mass
Calculate m/z
326.209326
Sum Composition
Status
Curated
3D model of
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
Neonothopanus gardneri
(#1069186)
Agaricomycetes
(#155619)
Anthelmintic Potential of Conjugated Long-Chain Fatty Acids Isolated from the Bioluminescent Mushroom <i>Neonothopanus gardneri</i>.,
J Nat Prod, 2025
J Nat Prod, 2025
Pubmed ID:
39754587
String Representations
InChiKey (Click to copy)
HTOACTZIZAGPKM-SEIQTOGUSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-5-12-16(20)17(21)13-9-8-11-15(19)10-6-4-7-14-18(22)23/h8-9,11,13,16-17,20-21H,2-7,10,12,14H2,1H3,(H,22,23)/b11-8+,13-9+/t16-,17-/m0/s1
SMILES (Click to copy)
C(CCCCCC(=O)/C=C/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
Aromatic Rings
Rotatable Bonds
14
Van der Waals Molecular Volume
353.35
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.58
Molar Refractivity
91.19
Admin
Created at
14th Jan 2025
Updated at
14th Jan 2025