Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69805
Common Name:	4-Hydroxy-3-nitrosobenzamide
Systematic Name:	4-hydroxy-3-nitroso-benzamide
RefMet Name:	4-Hydroxy-3-nitrosobenzamide
Synonyms:	AC1L9EXN; C12114; CTK0A9587; Benzamide, 4-hydroxy-3-nitroso- [PubChem Synonyms]
Exact Mass:	166.0378 (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:	C7H6N2O3
InChIKey:	GUWUNALKOAAXJC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzamides [C0000178]
SMILES:	c1cc(c(cc1C(=O)N)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:	443631
KEGG ID:	C12114
Natural Products Atlas ID:	NP016795
EPA CompTox DB:	DTXCID80283213
Plant Metabolite Hub(Pmhub):	MS000022851

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