RefMet Compound Details

MW structure	27173 (View MW Metabolite Database details)
RefMet name	Tephrorin A
Systematic name	[(3S,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl]acetate
SMILES	CC(=O)O[C@H]1C(c2c(ccc3C(=O)C[C@@H](c4ccccc4)Oc23)OC)[C@@H](O)OC1(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	426.167856 (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	C24H26O7	View other entries in RefMet with this formula
InChI	InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22- 23,27H,12H2,1-4H3/t18-,20?,22-,23-/m0/s1
InChIKey	GSLOHPSPTJDYHS-JLWWHIBLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanones
Pubchem CID	42607798
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)