Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38695
Common Name:	Atorvastatin
Systematic Name:	(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
RefMet Name:	Atorvastatin
Synonyms:	[PubChem Synonyms]
Exact Mass:	558.2530 (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:	C33H35FN2O5
InChIKey:	XUKUURHRXDUEBC-KAYWLYCHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrroles [C0000090]
ClassyFire subclass:	Substituted pyrroles [C0002257]
ClassyFire direct parent:	Diphenylpyrroles [C0002695]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)c1c(c(c2ccccc2)c(c2ccc(cc2)F)n1CC[C@H](C[C@H](CC(=O)O)O)O)C(=O)Nc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60823
CHEBI ID:	2910
HMDB ID:	HMDB0005006
KEGG ID:	C06834
Chemspider ID:	54810
METLIN ID:	1136
EPA CompTox DB:	DTXCID80197003
Plant Metabolite Hub(Pmhub):	MS000000716

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