Structure Database (LMSD)

Common Name
(1'Z)Colnelenic acid
Systematic Name
9-[1'Z,3'Z,6'Z-trien-1'-yloxy]-non-8E-enoic acid
Synonyms
LM ID
LMFA10000017
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;O
Status
Active
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
Asparagus officinalis (#4686)
Magnoliopsida (#3398)
Detection of divinyl ether synthase CYP74H2 biosynthesizing (11Z)-etheroleic and (1'Z)-colnelenic acids in asparagus (Asparagus officinalis L.).,
Phytochemistry, 2022
Pubmed ID: 35460712

String Representations

InChiKey (Click to copy)
OYKAXBUWOIRLGF-LDTPXTESSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13-,17-14+
SMILES (Click to copy)
OC(=O)CCCCCC/C=C/O/C=C\C=C/C/C=C\CC

Other Databases

PubChem CID
171118694

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 87.89

Admin

Created at
6th May 2022
Updated at
6th May 2022