Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50880
Common Name:	N(4)-phosphoagmatine
Systematic Name:	[4-(carbamimidamido)butyl]phosphoramidic acid
RefMet Name:	N(4)-Phosphoagmatine
Synonyms:	[PubChem Synonyms]
Exact Mass:	210.0882 (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:	C5H15N4O3P
InChIKey:	UYYDRBKHPQBWOH-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Organic phosphoramides
ClassyFire direct parent:	Organic phosphoramides
SMILES:	C(CCNP(=O)(O)O)CNC(=N)N
Studies:	Available studies (via RefMet name)

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PubChem CID:	439793
CHEBI ID:	17358

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