Structure Database (LMSD)

Systematic Name
9-oxohexadeca-10E-enoic acid
Synonyms
LM ID
LMFA01060236
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gracilariopsis longissima (#172976)
Florideophyceae (#2806)
Anti-inflammatory constituents of the red alga Gracilaria verrucosa and their synthetic analogues.,
J Nat Prod, 2008
Pubmed ID: 18220352

String Representations

InChiKey (Click to copy)
UNUKMHHAQBXDMO-FMIVXFBMSA-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/h9,12H,2-8,10-11,13-14H2,1H3,(H,18,19)/b12-9+
SMILES (Click to copy)
C(CCCCCCCC(=O)/C=C/CCCCC)(=O)O

Other Databases

PubChem CID
24801247

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
12th Jan 2021
Updated at
12th Jan 2021