Metabolomics Structure Database

 
MW REGNO: 42629
Common Name:Lovastatin
Systematic Name:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
RefMet Name:Lovastatin
Synonyms: [PubChem Synonyms]
Exact Mass:
404.2563 (neutral)    Calculate m/z:
Formula:C24H36O5
InChIKey:PCZOHLXUXFIOCF-BXMDZJJMSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Lactones [C0000050]
ClassyFire subclass:Delta valerolactones [C0001244]
ClassyFire direct parent:Delta valerolactones [C0001244]
MoNA MS spectra:View MS spectra
SMILES:CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:53232
CHEBI ID:40303
HMDB ID:HMDB0014372
KEGG ID:C07074
Chemspider ID:48085
MetaCyc ID:CPD-5561
EPA CompTox DB:DTXCID20208763
Plant Metabolite Hub(Pmhub):MS000002679

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

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