RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137286
RefMet name	Robustaol A
Systematic name	3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
Synonyms	PubChem Synonyms
Exact mass	474.188985 (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	C25H30O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69362 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H ,7-8H2,1-6H3
InChIKey	VQIUVVRPDIFIPV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC(=O)c1c(c(Cc2c(c(C)c(c(C(=O)C(C)C)c2O)OC)O)c(c(C=O)c1O)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 Robustaol A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Robustaol A
External Links
Pubchem CID	442541
ChEBI ID	8882
KEGG ID	C09968
EPA CompTox	DTXCID80282963
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)