RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0022960
RefMet name	Cinchonine
Systematic name	(9S)-cinchonan-9-ol
Synonyms	PubChem Synonyms
Exact mass	294.173213 (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	C19H22N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51350 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,1 4-,18+,19-/m0/s1
InChIKey	KMPWYEUPVWOPIM-QAMTZSDWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccccc12)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Cinchona alkaloids
Distribution of Cinchonine 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 Cinchonine
External Links
Pubchem CID	90454
ChEBI ID	27509
KEGG ID	C06528
EPA CompTox	DTXCID90203649
NPAtlas DB	NP001936
Spectral data for Cinchonine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)