Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69476
Common Name:	Halfordinol
Systematic Name:	4-[2-(3-pyridyl)oxazol-5-yl]phenol
RefMet Name:	Halfordinol
Synonyms:	AC1L9DIZ; C10596; SureCN3194240; YTC-F_000321 [PubChem Synonyms]
Exact Mass:	238.0742 (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:	C14H10N2O2
InChIKey:	FUXBKWOAAPDDGE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Oxazoles [C0000083]
ClassyFire direct parent:	Phenyl-1,3-oxazoles [C0004342]
SMILES:	c1cc(cnc1)c1ncc(c2ccc(cc2)O)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442858
KEGG ID:	C10596
EPA CompTox DB:	DTXCID00283073
Plant Metabolite Hub(Pmhub):	MS000021761

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