Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43328
Common 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:	481.1683 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C22H28FN3O6S
InChIKey:	BPRHUIZQVSMCRT-VEUZHWNKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Phenylpyrimidines [C0002308]
Massbank MS spectra:	View MS spectra
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
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	446157
CHEBI ID:	38545
HMDB ID:	HMDB0015230
Chemspider ID:	393589
EPA CompTox DB:	DTXCID80810447
Plant Metabolite Hub(Pmhub):	MS000000769

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	431.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	140.92 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	9
logP:	4.06
Molar Refractivity:	123.75
Fraction sp3 Carbons:	0.41
sp3 Carbons:	9

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y