RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0059812
RefMet name	Oxmetidine
Systematic name	5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)imino]-1,2-dihydropyrimidin-4-ol
Synonyms	PubChem Synonyms
Exact mass	399.136512 (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	C19H21N5O3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49668 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11 H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKey	YTBDPHYVGACIPC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(CSCCNc2[nH]cc(Cc3ccc4c(c3)OCO4)c(=O)n2)nc[nH]1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzodioxoles
Sub Class	Benzodioxoles
Distribution of Oxmetidine 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 Oxmetidine
External Links
Pubchem CID	51710
ChEBI ID	7847
KEGG ID	C11803
HMDB ID	HMDB0041970
Chemspider ID	46799
EPA CompTox	DTXCID80145640
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)