Structure Database (LMSD)

Systematic Name
4-oxo-2E-hexadecenoic acid
Synonyms
LM ID
LMFA01060230
Formula
C16H28O3
Exact Mass
Calculate m/z
268.203845
Sum Composition
FA 16:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hygrophorus eburneus (#104226)
Agaricomycetes (#155619)
Unusual Bioactive 4-Oxo-2-alkenoic Fatty Acids from Hygrophorus eburneus,
Zeitschrift für Naturforschung B, 2014

String Representations

InChiKey (Click to copy)
SWMQZEIJDYTILH-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/b14-13+
SMILES (Click to copy)
C(/C=C/C(=O)CCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
11196453

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 303.81
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.51
Molar Refractivity 78.24

Admin

Created at
22nd Jun 2020
Updated at
29th Mar 2024