Structure Database (LMSD)

Common Name
Etheroleic acid
Systematic Name
12-(1'E-Hexaenyloxy)-9Z,11E-dodecadienoic acid
Synonyms
LM ID
LMFA10000008
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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
Allium sativum (#4682)
Magnoliopsida (#3398)
The lipoxygenase pathway in garlic (Allium sativum L.) bulbs: detection of the novel divinyl ether oxylipins.,
FEBS Lett, 1995
Pubmed ID: 7672118

String Representations

InChiKey (Click to copy)
NQNHRHWFZHFAAH-XSWVPMOFSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h9,11,13-14,16-17H,2-8,10,12,15H2,1H3,(H,19,20)/b11-9-,16-13+,17-14+
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\O/C=C/CCCC)(=O)O

Other Databases

CHEBI ID
133329
PubChem CID
25246008
Cayman ID
10005119

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.59
Molar Refractivity 87.98

Admin

Created at
10th Aug 2020
Updated at
9th Jun 2022