RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138837
RefMet name	Griseofulvin
Systematic name	(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
Synonyms	PubChem Synonyms
Exact mass	352.071368 (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	C17H17ClO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27937 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
InChIKey	DDUHZTYCFQRHIY-RBHXEPJQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1CC(=O)C=C([C@@]21C(=O)c1c(cc(c(c1O2)Cl)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzofurans
Sub Class	Dibenzofurans
Distribution of Griseofulvin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Griseofulvin
External Links
Pubchem CID	441140
LIPID MAPS	LMPK13060001
ChEBI ID	27779
KEGG ID	C06686
HMDB ID	HMDB0014544
Chemspider ID	389934
EPA CompTox	DTXCID60209057
Spectral data for Griseofulvin standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)