RefMet Compound Details

MW structure	2639 (View MW Metabolite Database details)
RefMet name	12S-HpETE
Systematic name	12S-hydroperoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
SMILES	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChI	InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,2 1,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChIKey	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	HETE
Pubchem CID	5280892
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 12S-HpETE

Rxn ID	KEGG Reaction	Enzyme
R07039	12(S)-HPETE <=> Hepoxilin A3	12(S)-HPETE hydroxymutase
R01596	Arachidonate + Oxygen <=> 12(S)-HPETE	arachidonate:oxygen 12-oxidoreductase
R13045	12(S)-HPETE <=> 12-OxoETE + H2O	12(S)-HPETE hydro-lyase
R07040	12(S)-HPETE <=> Hepoxilin B3	12(S)-HPETE hydroxymutase
R13043	2 Glutathione + 12(S)-HPETE <=> Glutathione disulfide + 12(S)-HETE + H2O	glutathione:12(S)-HPETE oxidoreductase

Table of KEGG human pathways containing 12S-HpETE

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	5
hsa01100	Metabolic pathways	2