Structure Database (LMSD)

O O OH
Common Name
9-oxo-7E-hexadecenoic acid
Systematic Name
9-oxo-7E-hexadecenoic acid
Synonyms
LM ID
LMFA01060227
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
HPFYZBFCKCJWJR-JLHYYAGUSA-N
InChi (Click to copy)
InChI=1S/C16H28O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+
SMILES (Click to copy)
C(CCCCC/C=C/C(=O)CCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Skeletonema marinoi (#267567)
Coscinodiscophyceae (#33836)
LOX-induced lipid peroxidation mechanism responsible for the detrimental effect of marine diatoms on zooplankton grazers.,
Chembiochem, 2007
Pubmed ID: 17886321

Other Databases

PubChem CID
75201659

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
19th May 2020
Updated at
29th Mar 2024