CHEBI:201444 - Nigericin sodium

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Nigericin sodium
ChEBI ID CHEBI:201444
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H67O11.Na
Net Charge 0
Average Mass 746.955
Monoisotopic Mass 746.45811
InChI InChI=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
InChIKey MOYOTUKECQMGHE-UHFFFAOYSA-M
SMILES [Na+].O=C([O-])C(C1OC(CCC1C)CC2OC3(OC(C4OC(C5OC(C6OC(O)(C(C)CC6C)CO)CC5C)(C)CC4)(C)CC3C)C(C)C(C2)OC)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
17347093 ChemSpider
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