Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50251
Common Name:	N-benzoyl-D-arginine-4-nitroanilide
Systematic Name:	N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide
RefMet Name:	N-Benzoyl-D-arginine-4-nitroanilide
Synonyms:	[PubChem Synonyms]
Exact Mass:	398.1703 (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:	C19H22N6O4
InChIKey:	RKDYKIHMFYAPMZ-MRXNPFEDSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Hippuric acids and derivatives [C0000179]
SMILES:	c1ccc(cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440290
CHEBI ID:	15766

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