RefMet Compound Details

MW structure	26583 (View MW Metabolite Database details)
RefMet name	Prorepensin
Systematic name	5,3'-Digeranyl-3,4,2',4'-tetrahydroxychalcone
SMILES	CC(=CCC/C(=C/Cc1cc(/C=C/C(=O)c2ccc(c(C/C=C(\C)/CCC=C(C)C)c2O)O)cc(c1O)O)/C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	544.318875 (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	C35H44O5	View other entries in RefMet with this formula
InChI	InChI=1S/C35H44O5/c1-23(2)9-7-11-25(5)13-16-28-21-27(22-33(38)34(28)39)15-19-31(36)30-18-20-32(37)29(35(30)40)17-14-26(6)12-8-10-2 4(3)4/h9-10,13-15,18-22,37-40H,7-8,11-12,16-17H2,1-6H3/b19-15+,25-13+,26-14+
InChIKey	AMMAXRCDDGJGFY-VQHLIIBVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Chalcones
Pubchem CID	636780
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)