RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160994
RefMet name	Acalyphin
Systematic name	3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile
Synonyms	PubChem Synonyms
Exact mass	360.116883 (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	C14H20N2O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71249 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-, 10+,11-,12+,13+,14-/m1/s1
InChIKey	QZRKNNXRNBTODR-JKTRLFLGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1C(=O)C=C([C@](C#N)([C@@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Glycosyl compounds
Sub Class	Cyanogenic glycosides
Distribution of Acalyphin 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 Acalyphin
External Links
Pubchem CID	49787014
ChEBI ID	2372
KEGG ID	C08324
Spectral data for Acalyphin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)