RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135274
RefMet name	Asebogenin
Systematic name	1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Synonyms	PubChem Synonyms
Exact mass	288.099775 (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	C16H16O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27020 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
InChIKey	UPXIBKPHJYQSGP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(c(C(=O)CCc2ccc(cc2)O)c(c1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Chalcones
Distribution of Asebogenin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Asebogenin
External Links
Pubchem CID	442255
LIPID MAPS	LMPK12120545
ChEBI ID	2871
KEGG ID	C09471
HMDB ID	HMDB0132899
EPA CompTox	DTXCID10282875
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)