Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2682
Common Name:	19S-HETE
Systematic Name:	19S-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid
RefMet Name:	19S-HETE
Synonyms:	[PubChem Synonyms]
Exact Mass:	320.2351 (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:	C20H32O3
InChIKey:	XFUXZHQUWPFWPR-DZBJBCEBSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
SMILES:	C[C@@H](CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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:	9548883
LIPID MAPS ID:	LMFA03060074
CHEBI ID:	34185
HMDB ID:	HMDB0011136
KEGG ID:	C14749
Chemspider ID:	7827806
Plant Metabolite Hub(Pmhub):	MS000003291

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