RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188389
RefMet name	Tricyclazole
Systematic name	12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene
Synonyms	PubChem Synonyms
Exact mass	189.036068 (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	C9H7N3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45120 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DQJCHOQLCLEDLL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cccc2c1n1cnnc1s2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzothiazoles
Sub Class	Benzothiazoles
Distribution of Tricyclazole 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 Tricyclazole
External Links
Pubchem CID	39040
ChEBI ID	81783
KEGG ID	C18492
HMDB ID	HMDB0031809
Chemspider ID	35726
EPA CompTox	DTXCID5017478
Spectral data for Tricyclazole standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)