RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187650
RefMet name	Rosuvastatin
Systematic name	(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Synonyms	PubChem Synonyms
Exact mass	481.168285 (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	C22H28FN3O6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43328 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BPRHUIZQVSMCRT-VEUZHWNKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)c1c(/C=C/[C@H](C[C@H](CC(=O)O)O)O)c(c2ccc(cc2)F)nc(n1)N(C)S(=O)(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Phenylpyrimidines
Distribution of Rosuvastatin 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 Rosuvastatin
External Links
Pubchem CID	446157
ChEBI ID	38545
HMDB ID	HMDB0015230
Chemspider ID	393589
EPA CompTox	DTXCID80810447
Spectral data for Rosuvastatin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)