Structure Database (LMSD)

Common Name
Polyneuric acid
Systematic Name
8-[1'(Z),3'(Z),6'(Z)-dodecatrienyloxy]-5(Z),7(E)-octadienoic acid
Synonyms
LM ID
LMFA10000004
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
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
Polyneura latissima (#31391)
Florideophyceae (#2806)
Novel oxylipins from the temperate red alga Polyneura latissima: evidence for an arachidonate 9(S)-lipoxygenase.,
Lipids, 1997
Pubmed ID: 9076659

String Representations

InChiKey (Click to copy)
NSIJGAYIJGLDGP-PRBIZZDHSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-23-19-16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-,18-15+,19-16+
SMILES (Click to copy)
C(CCC/C=C\C=C\O/C=C/C=C\C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
171120997

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 365.09
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.92
Molar Refractivity 97.03

Admin

Created at
6th Aug 2020
Updated at
28th Oct 2021