RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128364
RefMet name	Fludrocortisone acetate
Systematic name	9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-en-3,20-dione 21-acetate
Synonyms	PubChem Synonyms
Exact mass	422.210468 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C23H31FO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35408 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H, 4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKey	SYWHXTATXSMDSB-GSLJADNHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3([C@H](C[C@]12C)O)F)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Fludrocortisone acetate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Fludrocortisone acetate
External Links
Pubchem CID	225609
LIPID MAPS	LMST02030122
ChEBI ID	5102
KEGG ID	C08186
HMDB ID	HMDB0252329
EPA CompTox	DTXCID60209259
Spectral data for Fludrocortisone acetate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)