RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108690
RefMet name	Fruticosonine
Systematic name	(2R,5R)-5-[1-[2-(1H-indol-3-yl)ethylamino]-1-methyl-ethyl]-2-methyl-cyclohexanone
Synonyms	PubChem Synonyms
Exact mass	312.220163 (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	C20H28N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69128 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16 -/m1/s1
InChIKey	YKGQTGZOJCRHNO-GDBMZVCRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCc1c[nH]c2ccccc12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Tryptamines
Distribution of Fruticosonine 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 Fruticosonine
External Links
Pubchem CID	442091
ChEBI ID	5178
KEGG ID	C09191
EPA CompTox	DTXCID20964236
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)