RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0027855
RefMet name	Glaucarubolone
Systematic name	4,6,7,8-tetramethoxydibenzofuran-3-ol
Synonyms	PubChem Synonyms
Exact mass	394.162768 (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	C20H26O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	144799 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24, 26H,5-6H2,1-3H3/t8-,9?,11-,12-,13-,14-,15-,17?,18-,19+,20+/m1/s1
InChIKey	FJHVIRYYVWNHSM-RDOVZJMRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@@]34CO[C@]([C@@H]([C@H](C)[C@@H]3[C@H](C(=O)O1)O)O)([C@H]24)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Glaucarubolone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Glaucarubolone
External Links
Pubchem CID	10475713
ChEBI ID	5372
KEGG ID	C08764
ChEMBL DB	CHEMBL523681
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)