RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205085
RefMet name	Flurandrenolide
Synonyms	PubChem Synonyms
Exact mass	436.226117 (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	C24H33FO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43129 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	POPFMWWJOGLOIF-XWCQMRHXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@]5(C)[C@H]4[C@H](C[C@]3(C)[C@]2(C(=O)CO)O1)O)F 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 Flurandrenolide 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 Flurandrenolide
External Links
Pubchem CID	15209
ChEBI ID	5127
HMDB ID	HMDB0014984
Chemspider ID	14475
EPA CompTox	DTXCID50210238
Spectral data for Flurandrenolide standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)