RefMet Compound Details

MW structure	2581 (View MW Metabolite Database details)
RefMet name	LTA4
Systematic name	5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid
SMILES	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](CCCC(=O)O)O1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	318.219495 (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	C20H30O3	View other entries in RefMet with this formula
InChI	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,2 2)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
InChIKey	UFPQIRYSPUYQHK-WAQVJNLQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Leukotrienes
Pubchem CID	5280383
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving LTA4

Rxn ID	KEGG Reaction	Enzyme
R03057	Leukotriene A4 + H2O <=> Leukotriene B4	(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate hydrolase
R03058	5(S)-HPETE <=> Leukotriene A4 + H2O	arachidonate:oxygen 5-oxidoreductase
R03059	Leukotriene A4 + Glutathione <=> Leukotriene C4	(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate:glutathione leukotriene-transferase (epoxide-ring-opening)

Table of KEGG human pathways containing LTA4

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	3