RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0150821
RefMet name	Avenoleic acid
Systematic name	15R-hydroxy-9Z,12Z-octadecadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 18:2;O	View other entries in RefMet with this sum composition
Exact mass	296.235145 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H32O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2091 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4 -,12-10-/t17-/m1/s1
InChIKey	MZQXAWAWDWCIKG-SPSBLGDNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC[C@H](C/C=C\C/C=C\CCCCCCCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Octadecanoids
Sub Class	HODE
Distribution of Avenoleic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Avenoleic acid
External Links
Pubchem CID	45934094
LIPID MAPS	LMFA02000054
ChEBI ID	165773
HMDB ID	HMDB0029978
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)