RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108749
RefMet name	Halfordinol
Systematic name	4-[2-(3-pyridyl)oxazol-5-yl]phenol
Synonyms	PubChem Synonyms
Exact mass	238.074228 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C14H10N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69476 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H
InChIKey	FUXBKWOAAPDDGE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(cnc1)c1ncc(c2ccc(cc2)O)o1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Oxazole alkaloids
Distribution of Halfordinol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Halfordinol
External Links
Pubchem CID	442858
ChEBI ID	5604
KEGG ID	C10596
EPA CompTox	DTXCID00283073
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)