RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186671
RefMet name	Phaseollinisoflavan
Systematic name	6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Synonyms	PubChem Synonyms
Exact mass	324.136160 (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	C20H20O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22899 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C=Cc2c(ccc([C@H]3Cc4ccc(cc4OC3)O)c2O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Isoflavans
Distribution of Phaseollinisoflavan 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 Phaseollinisoflavan
External Links
Pubchem CID	162412
LIPID MAPS	LMPK12080014
ChEBI ID	109
KEGG ID	C10515
PhytoHub DB	PHUB001711
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)