Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46720
Common Name:	2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
Systematic Name:	2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
RefMet Name:	2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	211.0481 (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:	C9H9NO5
InChIKey:	GDNZNIJPBQATCZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazines [C0001396]
ClassyFire subclass:	Benzoxazinones [C0001437]
ClassyFire direct parent:	Benzoxazinones [C0001437]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc2c(c1)OC(C(=O)N2O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2358
CHEBI ID:	18048
HMDB ID:	HMDB0034864
KEGG ID:	C04720
Chemspider ID:	2268
EPA CompTox DB:	DTXCID10882733
Plant Metabolite Hub(Pmhub):	MS000015230

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