CHEBI:201815 - Monensin sodium salt

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ChEBI Name Monensin sodium salt
ChEBI ID CHEBI:201815
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H61O11.Na
Net Charge 0
Average Mass 692.863
Monoisotopic Mass 692.41116
InChI InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1
InChIKey XOIQMTLWECTKJL-UHFFFAOYSA-M
SMILES [Na+].O=C([O-])C(C(OC)C(C1OC2(OC(C3OC(C4OC(C5OC(O)(C(C)CC5C)CO)CC4C)(CC)CC3)(C)CC2)CC(C1C)O)C)C
ChEBI Ontology
Outgoing Monensin sodium salt (CHEBI:201815) is a ketal (CHEBI:59777)
IUPAC Name
sodium;(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
Manual Xref Database
4885479 ChemSpider
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