RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152850
RefMet name	Hepoxilin A3
Systematic name	8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:4;O2	View other entries in RefMet with this sum composition
Exact mass	336.230060 (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	C20H32O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2775 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,2 3)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1
InChIKey	SGTUOBURCVMACZ-SEVPPISGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\C[C@H]1[C@H](/C=C/C(C/C=C\CCCC(=O)O)O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Hepoxilins
Distribution of Hepoxilin 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 Hepoxilin A3
External Links
Pubchem CID	52921899
LIPID MAPS	LMFA03090005
ChEBI ID	36190
KEGG ID	C14808
HMDB ID	HMDB0004688
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Hepoxilin A3

Rxn ID	KEGG Reaction	Enzyme
R07039	12(S)-HPETE <=> Hepoxilin A3	12(S)-HPETE hydroxymutase

Table of KEGG human pathways containing Hepoxilin A3

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	1
hsa01100	Metabolic pathways	1