RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204906
RefMet name	Vindoline
Synonyms	PubChem Synonyms
Exact mass	456.226037 (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	C25H32N2O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50479 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	CXBGOBGJHGGWIE-IYJDUVQVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@]12C=CCN3CC[C@]4(c5ccc(cc5N(C)[C@H]4[C@]([C@@H]2OC(=O)C)(C(=O)OC)O)OC)[C@H]13 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 Vindoline 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 Vindoline
External Links
Pubchem CID	5459818
ChEBI ID	16380
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)