RefMet Compound Details

MW structure	70391 (View MW Metabolite Database details)
RefMet name	Gnetin A
Systematic name	(1S,5R,6R,7R)-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILES	C(=C\C1=CC(=O)[C@@H]2[C@H](c3ccc(cc3)O)[C@@H](c3cc(cc(c3)O)O)[C@H]1C2=O)/c1ccc(cc1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	454.141640 (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	C28H22O6	View other entries in RefMet with this formula
InChI	InChI=1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1- 14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1
InChIKey	SVSWTEAHRCVGAR-XJAAUWFPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Diarylheptanoids
Sub Class	Linear diarylheptanoids
Pubchem CID	5281714
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)