RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137229
RefMet name	Cucumopine
Systematic name	(4S,6S)-4-(2-carboxyethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid
Synonyms	PubChem Synonyms
Exact mass	283.080435 (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	C11H13N3O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68852 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t 6-,11-/m0/s1
InChIKey	XGCZNSAJOHDWQS-KGFZYKRKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C[C@]1(c2c(C[C@@H](C(=O)O)N1)[nH]cn2)C(=O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Cucumopine 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 Cucumopine
External Links
Pubchem CID	441561
ChEBI ID	3937
KEGG ID	C08475
HMDB ID	HMDB0301842
EPA CompTox	DTXCID60213639
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)