Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43227
Common Name:	Ezetimibe
Systematic Name:	(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	409.1490 (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:	C24H21F2NO3
InChIKey:	OLNTVTPDXPETLC-XPWALMASSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactams
ClassyFire subclass:	Beta lactams
ClassyFire direct parent:	Monobactams
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1[C@H](CC[C@@H]1[C@@H](c2ccc(cc2)O)N(c2ccc(cc2)F)C1=O)O)F
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	150311
CHEBI ID:	49040
HMDB ID:	HMDB0015108
Chemspider ID:	132493
EPA CompTox DB:	DTXCID10208777
Plant Metabolite Hub(Pmhub):	MS000008145

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.