Structure database (LMSD)

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LM IDLMFA10000008
Common NameEtheroleic acid
Systematic Name12-(1'E-Hexaenyloxy)-9Z,11E-dodecadienoic acid
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty ethers [FA10]
Sub Class-
AbbrevFA 18:3;O
PubChem CID25246008
CHEBI ID133329
InChIKeyNQNHRHWFZHFAAH-XSWVPMOFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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+
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SMILES
C(CCCCCCC/C=C\C=C\O/C=C/CCCC)(=O)O
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StatusActive
ReferencesThe lipoxygenase pathway in garlic (Allium sativum L.) bulbs: detection of the novel divinyl ether oxylipins
FEBS Lett. 1995
DOI: 10.1016/0014-5793(95)00895-g
PMID: 7672118
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.59Molar
Refractivity
87.98