RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108746
RefMet name	Dehydroemetine
Systematic name	(11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
Synonyms	PubChem Synonyms
Exact mass	478.283158 (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	C29H38N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67672 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-2 4/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1
InChIKey	XXLZPUYGHQWHRN-RPBOFIJWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC1=C(C[C@@H]2c3cc(c(cc3CCN2)OC)OC)C[C@H]2c3cc(c(cc3CCN2C1)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Isoquinoline alkaloids
Distribution of Dehydroemetine 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 Dehydroemetine
External Links
Pubchem CID	21022
ChEBI ID	149634
KEGG ID	C07996
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)