RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013407
RefMet name	Triglochinin
Systematic name	(2Z,4E)-4-[Cyano(beta-D-glucopyranosyloxy)methylene]-2-hexenedioic acid
Synonyms	PubChem Synonyms
Exact mass	359.085249 (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	C14H17NO10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70145 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H ,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1
InChIKey	LABCALMTQNDOAI-PKNBYVPASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\C(=O)O)\C(=C(/C#N)\O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)\CC(=O)O 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 Triglochinin 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 Triglochinin
External Links
Pubchem CID	5281124
ChEBI ID	9717
KEGG ID	C08342
HMDB ID	HMDB0030934
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)