RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108638
RefMet name	Brucine
Systematic name	(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
Synonyms	PubChem Synonyms
Exact mass	394.189257 (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	C23H26N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69091 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13, 18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22?,23+/m0/s1
InChIKey	RRKTZKIUPZVBMF-WECJKWEMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c(cc1OC)N1C(=O)C[C@H]3[C@@H]4[C@H]5C[C@H]6[C@]2(CCN6CC5=CCO3)C14 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Strychnos alkaloids
Distribution of Brucine 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 Brucine
External Links
Pubchem CID	111097
ChEBI ID	3193
KEGG ID	C09084
HMDB ID	HMDB0249406
Spectral data for Brucine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)