RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160432
RefMet name	Sarothralin
Systematic name	4-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Synonyms	PubChem Synonyms
Exact mass	534.225370 (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	C31H34O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68469 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29( 20)37/h7-12,15,17,32,35-37H,13-14H2,1-6H3
InChIKey	CTSAWQOSUXMFIZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCOc1cc(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)C(C)C)O)c(c1C(=O)c1ccccc1)O)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzophenones
Distribution of Sarothralin 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 Sarothralin
External Links
Pubchem CID	354448
ChEBI ID	9035
KEGG ID	C09969
EPA CompTox	DTXCID001320051
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)