Metabolomics Structure Database

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MW REGNO:	67478
Common Name:	NPPB
Systematic Name:	5-nitro-2-(3-phenylpropylamino)benzoic acid
RefMet Name:	NPPB
Synonyms:	5-Nitro-2-(3-phenylpropylamino)benzoic acid; 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid; Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]-; Benzoic acid, 5-nitro-2-((3-phenylpropyl)amino)- [PubChem Synonyms]
Exact Mass:	300.1110 (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:	C16H16N2O4
InChIKey:	WBSMIPAMAXNXFS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Nitrobenzoic acids and derivatives [C0001992]
SMILES:	c1ccc(cc1)CCCNc1ccc(cc1C(=O)O)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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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