Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38505
Common Name:	Acetyl-N-formyl-5-methoxykynurenamine
Systematic Name:	N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide
RefMet Name:	Acetyl-N-formyl-5-methoxykynurenamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	264.1110 (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:	C13H16N2O4
InChIKey:	JYWNYMJKURVPFH-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
SMILES:	CC(=O)NCCC(=O)c1cc(ccc1NC=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	171161
CHEBI ID:	194285
HMDB ID:	HMDB0004259
KEGG ID:	C05642
Chemspider ID:	149637
MetaCyc ID:	CPD-12022
Plant Metabolite Hub(Pmhub):	MS000000260

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