Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69607
Common Name:	Bispyribac
Systematic Name:	2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
RefMet Name:	Bispyribac
Synonyms:	2,6-Bis((4,6-dimethoxypyrimidin-2-yl)oxy)benzoic acid; Benzoic acid, 2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]-; 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid; Bispyribac [ISO:BSI] [PubChem Synonyms]
Exact Mass:	430.1125 (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:	C19H18N4O8
InChIKey:	RYVIXQCRCQLFCM-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Ethers
ClassyFire direct parent:	Diarylethers
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(cc(n1)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443031
CHEBI ID:	3129
KEGG ID:	C10915
EPA CompTox DB:	DTXCID8023977
Plant Metabolite Hub(Pmhub):	MS000022016

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.