RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160164
RefMet name	8S-HETrE
Systematic name	8-hydroxyeicosa-9,11,14-trienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:3;O	View other entries in RefMet with this sum composition
Exact mass	322.250795 (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	C20H34O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	66156 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H 3,(H,22,23)/b7-6-,10-9-,16-13+
InChIKey	SKIQVURLERJJCK-SFULQBOPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\C/C=C\C=C\C(CCCCCCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	HETrE
Distribution of 8S-HETrE 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 8S-HETrE
External Links
Pubchem CID	71306337
LIPID MAPS	LMFA03050030
ChEBI ID	72866
HMDB ID	HMDB0060052
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)