Metabolomics Structure Database

 
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:
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]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(C[N+](=O)[O-])C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:1678
CHEBI ID:16348
HMDB ID:HMDB0034259
KEGG ID:C05669
Chemspider ID:1615
Natural Products Atlas ID:NP007876
NP-MRD ID(NMR):NP0005118
Plant Metabolite Hub(Pmhub):MS000012786

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

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