RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040882
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	69353 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Arylnaphthalene lignans
Sub Class	Arylnaphthalene lignans
Distribution of Karwinskione 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 Karwinskione
External Links
Pubchem CID	442524
ChEBI ID	6115
KEGG ID	C09944
EPA CompTox	DTXCID70964347
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)