RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029370
RefMet name	Lathodoratin
Systematic name	3-ethyl-5,7-dihydroxy-chromen-4-one
Synonyms	PubChem Synonyms
Exact mass	206.057910 (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	C11H10O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70205 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3
InChIKey	SCZKCXUGDWJJGV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCc1coc2cc(cc(c2c1=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzopyrans
Sub Class	1-benzopyrans
Distribution of Lathodoratin 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 Lathodoratin
External Links
Pubchem CID	5281344
ChEBI ID	6385
KEGG ID	C09012
EPA CompTox	DTXCID30365957
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)