RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152608
RefMet name	LTC4
Systematic name	5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid
Synonyms	PubChem Synonyms
Exact mass	625.303304 (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	C30H47N3O9S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2563 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22( 31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16- 13+/t22-,23-,24-,25+/m0/s1
InChIKey	GWNVDXQDILPJIG-NXOLIXFESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Leukotrienes
Distribution of LTC4 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 LTC4
External Links
Pubchem CID	5280493
LIPID MAPS	LMFA03020003
ChEBI ID	16978
KEGG ID	C02166
HMDB ID	HMDB0001198
Chemspider ID	4444133
MetaCyc ID	LEUKOTRIENE-C4
Spectral data for LTC4 standards
MassBank(EU)	View MS spectra
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 LTC4

Rxn ID	KEGG Reaction	Enzyme
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)
R09875	Leukotriene C4 + H2O <=> Leukotriene D4 + L-Glutamate	leukotriene-C4 hydrolase

Table of KEGG human pathways containing LTC4

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