RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128484
RefMet name	Farrerol
Systematic name	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-chroman-4-one
Synonyms	PubChem Synonyms
Exact mass	300.099775 (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	C17H16O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69295 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
InChIKey	DYHOLQACRGJEHX-ZDUSSCGKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(c(C)c2c(C(=O)C[C@@H](c3ccc(cc3)O)O2)c1O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanones
Distribution of Farrerol 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 Farrerol
External Links
Pubchem CID	442396
LIPID MAPS	LMPK12140302
ChEBI ID	67897
KEGG ID	C09734
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)