Structure Database (LMSD)

Common Name
8-hydroxy-3E,5E,10E,12-tridecatetraen-2-one
Systematic Name
8-hydroxy-3E,5E,10E,12-tridecatetraen-2-one
Synonyms
LM ID
LMFA12000377
Formula
C13H18O2
Exact Mass
Calculate m/z
206.13068
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Daldinia sp. (#1769485)
Sordariomycetes (#147550)
A new abietane-type diterpenoid and a new long-chain alkenone from fungus Daldinia sp. TJ403-LS1.,
Nat Prod Res, 2020
Pubmed ID: 32643425

String Representations

InChiKey (Click to copy)
WLKGLBGVBUEPDA-MRTDFIMESA-N
InChi (Click to copy)
InChI=1S/C13H18O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-9,13,15H,1,10-11H2,2H3/b6-4+,8-5+,9-7+
SMILES (Click to copy)
C(C)(/C=C/C=C/CC(O)C/C=C/C=C)=O

Other Databases

PubChem CID
171119152

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 237.84
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.86
Molar Refractivity 64.05

Admin

Created at
9th Jul 2020
Updated at
9th Jul 2020