RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156510
RefMet name	Cystothiazole A
Systematic name	methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2'-(propan-2-yl)-2,4'-bi-1,3-thiazol-4-yl]hepta-2,6-dienoate
Synonyms	PubChem Synonyms
Exact mass	422.133399 (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	C20H26N2O4S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	64092 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9 +/t13-,16+/m1/s1
InChIKey	LRTJMINIVSPVMX-ZVJWTWILSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)c1nc(cs1)c1nc(/C=C/[C@@H]([C@@H](C)/C(=C\C(=O)OC)/OC)OC)cs1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azoles
Sub Class	Thiazoles
Distribution of Cystothiazole A 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 Cystothiazole A
External Links
Pubchem CID	5470965
ChEBI ID	65716
KEGG ID	C15712
NPAtlas DB	NP007000
Spectral data for Cystothiazole A standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)