Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67454
Common Name:	ZINC19795995
Systematic Name:	4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-one
Synonyms:	gaboxadol; THIP; Gaboxadolum [Latin]; Gaboxadolum; Prestwick-13B03 [PubChem Synonyms]
Exact Mass:	140.0586 (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:	C6H8N2O2
InChIKey:	ZXRVKCBLGJOCEE-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Aralkylamines [C0003899]
SMILES:	C1CNCc2c1c(=O)[nH]o2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3448
HMDB ID:	HMDB0252570
KEGG ID:	C13693
Plant Metabolite Hub(Pmhub):	MS000023304

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