Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49132
Common Name:	Agaritinal
Systematic Name:	2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid
RefMet Name:	Agaritinal
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.1063 (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:	C12H15N3O4
InChIKey:	OLPOUQMVOMXOGV-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Glutamine and derivatives [C0004315]
SMILES:	c1cc(ccc1C=O)NNC(=O)CCC(C(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10244594
CHEBI ID:	165852
HMDB ID:	HMDB0040694
Chemspider ID:	8420081
Plant Metabolite Hub(Pmhub):	MS000092784

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