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CHEBI:201444 - Nigericin sodium

ChEBI IDCHEBI:201444
ChEBI NameNigericin sodium
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DownloadsMolfile
FormulaC40H67O11.Na
Net Charge0
Average Mass746.955
Monoisotopic Mass746.45811
SMILESCOC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C.[Na+]
InChIInChI=1S/C40H68O11.Na/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);/q;+1/p-1
InChIKeyMOYOTUKECQMGHE-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
Nigericin sodium (CHEBI:201444) is a ketal (CHEBI:59777)
IUPAC Name 
sodium;(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate
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