RefMet Compound Details

MW structure	2761 (View MW Metabolite Database details)
RefMet name	11,12-Ep-15S-HETrE
Systematic name	11,12-epoxy-15S-hydroxy-5Z,8Z,13E-eicosatrienoic acid
SMILES	CCCCC[C@@H](/C=C/C1C(C/C=C\C/C=C\CCCC(=O)O)O1)O   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/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H, 22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
InChIKey	GELFSVXLSDZDHE-YZSNCDGGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	EpETrE
Pubchem CID	11954042
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 11,12-Ep-15S-HETrE

Rxn ID	KEGG Reaction	Enzyme
R07042	15(S)-HPETE <=> 15H-11,12-EETA	15(S)-HPETE <=> 15H-11,12-EETA
R07044	15H-11,12-EETA + H2O <=> 11,12,15-THETA	15H-11,12-EETA + H2O <=> 11,12,15-THETA

Table of KEGG human pathways containing 11,12-Ep-15S-HETrE

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	2