RefMet Compound Details

RefMet ID	RM0040882
MW structure	69353 (View MW Metabolite Database details)
RefMet name	Karwinskione
Systematic name	7-(7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILES	CC1Cc2c(cc3c(cc(cc3OC)OC)c2c2ccc3cc4CC(C)(CC(=O)c4c(c3c2O)O)O)C(C)O1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	528.214805 (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	C32H32O7	View other entries in RefMet with this formula
InChI	InChI=1S/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35) 28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3
InChIKey	XFQXBYAOHZIDSQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Lignans
Main Class	Arylnaphthalene lignans
Sub Class	Arylnaphthalene lignans
Pubchem CID	442524
ChEBI ID	6115
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)