RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135233
RefMet name	Mesuagin
Systematic name	5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin
Synonyms	PubChem Synonyms
Exact mass	390.146725 (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	C24H22O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	23033 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
InChIKey	SVCPILBFQWTZFW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(=O)c1c(c2c(cc(=O)oc2c2C=CC(C)(C)Oc12)c1ccccc1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Neoflavonoids
Distribution of Mesuagin 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 Mesuagin
External Links
Pubchem CID	5319380
LIPID MAPS	LMPK12100030
ChEBI ID	166644
HMDB ID	HMDB0035876
Chemspider ID	4477686
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)