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
ClassyFire class:	Allyl-type 1,3-dipolar organic compounds
ClassyFire subclass:	Organic nitro compounds
ClassyFire direct parent:	C-nitro compounds
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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All Database Links Calculated Properties Human Pathways

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
EPA CompTox DB:	DTXCID10982
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.