Structure Database (LMSD)

O O OH
Systematic Name
14-[1'Z,3'Z-hexadienyloxy]-5Z,8Z,11Z,13E-tetradecatetraenoic acid
Synonyms
LM ID
LMFA10000006
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Sum Composition
FA 20:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VCYVOLPGNCXQIL-OOULCUCWSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-15-18-23-19-16-13-11-9-7-5-6-8-10-12-14-17-20(21)22/h3-5,7-8,10-11,13,15-16,18-19H,2,6,9,12,14,17H2,1H3,(H,21,22)/b4-3-,7-5-,10-8-,13-11-,18-15-,19-16+
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C=C\O/C=C\C=C/CC)(=O)O

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

Other Databases

PubChem CID
171118785

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 362.45
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.70
Molar Refractivity 96.94

Admin

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