RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153791
RefMet name	12-Keto-tetrahydro-LTB4
Systematic name	5S-hydroxy-12-keto-6Z,8E-eicosadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:3;O2	View other entries in RefMet with this sum composition
Exact mass	338.245710 (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	C20H34O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2564 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H, 23,24)/b8-7+,15-11-/t19-/m1/s1
InChIKey	RRTYEHFGQWNQKK-KIQAWMAPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCC(=O)CC/C=C/C=C\[C@H](CCCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Leukotrienes
Distribution of 12-Keto-tetrahydro-LTB4 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 12-Keto-tetrahydro-LTB4
External Links
Pubchem CID	5283122
LIPID MAPS	LMFA03020004
ChEBI ID	165291
KEGG ID	C02165
HMDB ID	HMDB0002995
Chemspider ID	4446246
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 12-Keto-tetrahydro-LTB4

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
R03863	Leukotriene B4 + NAD+ <=> 12-Keto-leukotriene B4 + H+ + NADH	prostaglandin reductase 3 [EC:1.3.1.48]
R03864	Leukotriene B4 + NADP+ <=> 12-Keto-leukotriene B4 + H+ + NADPH	prostaglandin reductase 3 [EC:1.3.1.48]
R03866	Leukotriene B4 + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 20-OH-Leukotriene B4 + [Oxidized NADPH---hemoprotein reductase] + H2O	(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate,[reduced NADPH---hemoprotein reductase]:oxygen oxidoreductase (20-hydroxylating)

Table of KEGG human pathways containing 12-Keto-tetrahydro-LTB4

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	4