RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200211
RefMet name	Propantheline
Systematic name	methylbis(propan-2-yl){2-[(9H-xanthen-9-yl)carbonyloxy]ethyl}azanium
Synonyms	PubChem Synonyms
Exact mass	368.222569 (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	C23H30NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43077 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	VVWYOYDLCMFIEM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzopyrans
Sub Class	1-benzopyrans
Distribution of Propantheline 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 Propantheline
External Links
Pubchem CID	4934
ChEBI ID	8481
KEGG ID	C07506
HMDB ID	HMDB0014920
Chemspider ID	4765