Metabolomics Structure Database

MDLMOL SDF CSV TSV

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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4549
CHEBI ID:	34457
HMDB ID:	HMDB0255766
KEGG ID:	C13705
Plant Metabolite Hub(Pmhub):	MS000023312

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	274.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.47 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.62
Molar Refractivity:	83.80
Fraction sp3 Carbons:	0.19
sp3 Carbons:	3

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