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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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
Plant Metabolite Hub(Pmhub):	MS000012786

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	101.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.44 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	0.02
Molar Refractivity:	24.60
Fraction sp3 Carbons:	0.67
sp3 Carbons:	2

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