RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137000
RefMet name	Vobtusine
Systematic name	vobtusine
Synonyms	PubChem Synonyms
Exact mass	718.373035 (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	C43H50N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53516 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16 -11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+ ,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1
InChIKey	IIMPGJMHQMBXKL-OPDPKHDKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cccc2c1N1C[C@]3(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]2([C@H]65)[C@@]14O)CN1CC[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 Vobtusine 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 Vobtusine
External Links
Pubchem CID	73534
ChEBI ID	10016
KEGG ID	C09254
EPA CompTox	DTXCID101450263
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)