RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029597
RefMet name	Enicoflavine
Systematic name	2-[(3E)-3-(aminomethylene)-4-hydroxy-2-oxo-tetrahydropyran-4-yl]but-3-enal
Synonyms	PubChem Synonyms
Exact mass	211.084459 (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	C10H13NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70327 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5-
InChIKey	GBJQPSBGSKNYHV-YVMONPNESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=CC(C=O)C1(CCOC(=O)/C/1=C/N)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Lactones
Sub Class	Delta valerolactones
Distribution of Enicoflavine 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 Enicoflavine
External Links
Pubchem CID	5281564
ChEBI ID	4794
KEGG ID	C09946
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)