RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136949
RefMet name	Amataine
Systematic name	methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate
Synonyms	PubChem Synonyms
Exact mass	716.357385 (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	C43H48N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52955 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46 -17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34- ,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1
InChIKey	RZBFPDQKWUWUCK-SFUBKHQQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cccc2c1N1C[C@]34C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]2([C@H]76)[C@@]15O[C@H]4N1CC[C@]24c5ccccc5NC2=C(C[C@@]2(CCO[C@@H]32)[C@H]14)C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Aspidosperma type
Distribution of Amataine 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 Amataine
External Links
Pubchem CID	441539
ChEBI ID	2625
KEGG ID	C08433
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)