Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42583
Common Name:	Pravastatin
Systematic Name:	(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
RefMet Name:	Pravastatin
Synonyms:	[PubChem Synonyms]
Exact Mass:	424.2461 (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:	C23H36O7
InChIKey:	TUZYXOIXSAXUGO-PZAWKZKUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
MoNA MS spectra:	View MS spectra
SMILES:	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2C=C[C@H](C)[C@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@@H]12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54687
LIPID MAPS ID:	LMFA05000695
CHEBI ID:	63618
HMDB ID:	HMDB0005022
KEGG ID:	C01844
Chemspider ID:	49398
EPA CompTox DB:	DTXCID60197223
Plant Metabolite Hub(Pmhub):	MS000001137

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