RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139106
RefMet name	Mallotophenone
Systematic name	1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
Synonyms	PubChem Synonyms
Exact mass	404.147120 (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	C21H24O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68339 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
InChIKey	JXSPGOIAWPYMGS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(c(C(=O)C)c(c(Cc2c(c(C(=O)C)c(c(C)c2OC)O)O)c1OC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylmethanes
Distribution of Mallotophenone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Mallotophenone
External Links
Pubchem CID	179090
ChEBI ID	6657
KEGG ID	C10708
EPA CompTox	DTXCID00166211
Spectral data for Mallotophenone standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)