Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2561
Common Name:	LTB4
Systematic Name:	5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid
RefMet Name:	LTB4
Synonyms:	Leukotriene B4; 5S,12R-diHETE [PubChem Synonyms]
Exact Mass:	336.2301 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H32O4
InChIKey:	VNYSSYRCGWBHLG-AMOLWHMGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Leukotrienes [FA0302]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280492
LIPID MAPS ID:	LMFA03020001
CHEBI ID:	15647
HMDB ID:	HMDB0001085
KEGG ID:	C02165
Chemspider ID:	4444132
METLIN ID:	406
MetaCyc ID:	6Z8E10E14Z-5S12R-512-DIHYDROXYI
Plant Metabolite Hub(Pmhub):	MS000008774

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	376.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	4.73
Molar Refractivity:	99.84
Fraction sp3 Carbons:	0.55
sp3 Carbons:	11

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y