Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	40781
Common Name:	9-HOTE
Systematic Name:	(9E,11E,15Z)-9-hydroxyoctadeca-9,11,15-trienoic acid
RefMet Name:	9-HOTE
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.2195 (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:	C18H30O3
InChIKey:	YUPHIKSLGBATJK-OBKPXJAFSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Octadecanoids
LIPID MAPS subclass:	HOTE
SMILES:	CC/C=CCC/C=C/C=C(CCCCCCCC(=O)O)/O
Studies:	Available studies (via RefMet name)

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PubChem CID:	53480359
CHEBI ID:	88438
HMDB ID:	HMDB0010224

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