RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108796
RefMet name	Buxamine E
Systematic name	(2R)-2-[(3R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]piperidine-1-carbaldehyde
Synonyms	PubChem Synonyms
Exact mass	384.350449 (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	C26H44N2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69564 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13 -15,27H2,1-7H3/t17-,20?,21?,22+,23-,25+,26-/m0/s1
InChIKey	UVGUDMTZIJXYDY-LJXALOAQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](C1CC[C@@]2(C)[C@@H]3CCC4C(=CC3=CC[C@]12C)CC[C@@H](C4(C)C)N(C)C)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Buxamine E 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 Buxamine E
External Links
Pubchem CID	118701439
ChEBI ID	3249
KEGG ID	C10795
EPA CompTox	DTXCID00964451
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)