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
No other lipid differing only in stereochemistry/bond geometry found
3D model of 8-hydroxy-3E,5E,10E,12-tridecatetraen-2-one
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
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
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
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