Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	203121
Common Name:	NA-Histamine 18:3(9Z,12Z,15Z)
Systematic Name:	N-(9Z,12Z,15Z-octadecatrienoyl)-histamine
RefMet Name:	NA-Histamine 18:3(9Z,12Z,15Z)
Synonyms:	[PubChem Synonyms]
Exact Mass:	371.2937 (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:	C23H37N3O
InChIKey:	AEZDAUNHPXXAFQ-PDBXOOCHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CC/C=CC/C=CC/C=CCCCCCCCC(=O)NCCc1c[nH]cn1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:

171117226

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