Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2568
Common Name:	LTB5
Systematic Name:	5S,12S-dihydroxy-6Z,8E,14Z,17Z-eicosapentanenoic acid
RefMet Name:	LTB5
Synonyms:	Leukotriene B5 [PubChem Synonyms]
Exact Mass:	334.2144 (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:	C20H30O4
InChIKey:	BISQPGCQOHLHQK-HDNPQISLSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Leukotrienes [FA0302]
Massbank MS spectra:	View MS spectra
SMILES:	CC/C=CC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283125
LIPID MAPS ID:	LMFA03020010
CHEBI ID:	88493
HMDB ID:	HMDB0005073
Chemspider ID:	4446249
Plant Metabolite Hub(Pmhub):	MS000008776

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