RefMet Compound Details

MW structure	50012 (View MW Metabolite Database details)
RefMet name	Nigericin
Systematic name	(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid
SMILES	C[C@H]1CC[C@H](C[C@@H]2C[C@H]([C@@H](C)[C@]3([C@H](C)C[C@@](C)([C@H]4CC[C@@](C)([C@H]5[C@@H](C)C[C@H]([C@@H]6[ C@@H](C)C[C@@H](C)[C@@](CO)(O)O6)O5)O4)O3)O2)OC)O[C@H]1[C@@H](C)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	724.476163 (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	C40H68O11	View other entries in RefMet with this formula
InChI	InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35 -23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30 +,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1
InChIKey	DANUORFCFTYTSZ-SJSJOXFOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Ethers
Pubchem CID	34230
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)