Structure Database (LMSD)

Systematic Name
12-[1'Z,3'Z-hexadienyloxy]-6Z,9Z,11E-dodecatrienoic acid
Synonyms
LM ID
LMFA10000005
Formula
C18H26O3
Exact Mass
Calculate m/z
290.188195
Sum Composition
FA 18:5;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty ethers [FA10]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laminaria sinclairii (#169770)
Phaeophyceae (#2870)
Divinyl ethers and hydroxy fatty acids from three species of Laminaria (brown algae).,
Lipids, 1993
Pubmed ID: 8231653

String Representations

InChiKey (Click to copy)
KPGAXGJGWCTNJT-DXDFSAQISA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-6,9,11,13-14,16-17H,2,7-8,10,12,15H2,1H3,(H,19,20)/b4-3-,6-5-,11-9-,16-13-,17-14+
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C=C\O/C=C\C=C/CC)(=O)O

Other Databases

PubChem CID
171118773

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 330.49
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.14
Molar Refractivity 87.80

Admin

Created at
6th Aug 2020
Updated at
15th Aug 2020