Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35402
Common Name:	Fludrocortisone
Systematic Name:	9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-ene-3,20-dione
RefMet Name:	Fludrocortisone
Synonyms:	[PubChem Synonyms]
Exact Mass:	380.1999 (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:	C21H29FO5
InChIKey:	AAXVEMMRQDVLJB-BULBTXNYSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@]21F)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31378
LIPID MAPS ID:	LMST02030103
CHEBI ID:	50885
HMDB ID:	HMDB0014825
KEGG ID:	C07004
Chemspider ID:	29111
BMRB ID:	bmse001009
EPA CompTox DB:	DTXCID00209258
Plant Metabolite Hub(Pmhub):	MS000001580

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