RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153814
RefMet name	Trioxilin A3
Systematic name	8,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:3;O3	View other entries in RefMet with this sum composition
Exact mass	354.240625 (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	C20H34O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2772 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,2 4,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
InChIKey	WPLPEZUSILBTGP-CIQDQOFUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\C[C@@H]([C@@H](/C=C/C(C/C=C\CCCC(=O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Hepoxilins
Distribution of Trioxilin A3 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 Trioxilin A3
External Links
Pubchem CID	5283208
LIPID MAPS	LMFA03090002
ChEBI ID	36203
KEGG ID	C14809
HMDB ID	HMDB0001977
Chemspider ID	4446329
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)