Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46456
Common Name:	Bovinocidin
Systematic Name:	3-nitropropanoic acid
RefMet Name:	Bovinocidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	119.0219 (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:	C3H5NO4
InChIKey:	WBLZUCOIBUDNBV-UHFFFAOYSA-N
ClassyFire superclass:	Organic 1,3-dipolar compounds [C0003630]
ClassyFire class:	Allyl-type 1,3-dipolar organic compounds [C0003631]
ClassyFire subclass:	Organic nitro compounds [C0001152]
ClassyFire direct parent:	C-nitro compounds [C0004117]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C[N+](=O)[O-])C(=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