RefMet Compound Details

MW structure	69081 (View MW Metabolite Database details)
RefMet name	Caryoptin
Systematic name	[(1S,2R,4S,4aR,5R,6R,8aR)-1-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-4,6-diacetoxy-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate
SMILES	C[C@@H]1C[C@@H]([C@]2(COC(=O)C)[C@H](CC[C@H]([C@@]32CO3)OC(=O)C)[C@@]1(C)C1C[C@H]2C=CO[C@H]2O1)OC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	492.235933 (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	C26H36O9	View other entries in RefMet with this formula
InChI	InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/ h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21?,22+,23+,24+,25+,26-/m1/s1
InChIKey	QVORLEZTALRJNW-WTNYKHKRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Tricarboxylic acids
Pubchem CID	118701298
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)