Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52910
Common Name:	Acetylagmatine
Systematic Name:	N-(4-carbamimidamidobutyl)acetamide
RefMet Name:	Acetylagmatine
Synonyms:	Acetylagmatine; N-(4-guanidinobutyl)acetamide; N-(4-{[amino(imino)methyl]amino}butyl)acetamide; [4-(acetylamino)butyl]guanidine [PubChem Synonyms]
Exact Mass:	172.1324 (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:	C7H16N4O
InChIKey:	JMACEDIUUMWDIC-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:	Acetamides [C0003922]
SMILES:	CC(=O)NCCCCNC(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439661
CHEBI ID:	2412
KEGG ID:	C02131
EPA CompTox DB:	DTXCID80282524
Plant Metabolite Hub(Pmhub):	MS000017473

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