Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42798
Common Name:	Betamethasone
Systematic Name:	(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one
RefMet Name:	Betamethasone
Synonyms:	[PubChem Synonyms]
Exact Mass:	392.1999 (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:	C22H29FO5
InChIKey:	UREBDLICKHMUKA-DVTGEIKXSA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Steroids
LIPID MAPS subclass:	C21 Steroids
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9782
CHEBI ID:	3077
HMDB ID:	HMDB0014586
KEGG ID:	C06848
Chemspider ID:	9399
EPA CompTox DB:	DTXCID40208684
Plant Metabolite Hub(Pmhub):	MS000000724

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