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CHEBI:32125 - Semduramicin sodium

ChEBI IDCHEBI:32125
ChEBI NameSemduramicin sodium
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC45H75O16.Na
Net Charge0
Average Mass895.069
Monoisotopic Mass894.49528
SMILES[H][C@]1([C@@H](C)C2O[C@](O)(CC(=O)[O-])C(C)[C@H](O)[C@H]2OC)O[C@@]2(CC[C@@](C)([C@@]3([H])CC[C@@](C)([C@]4([H])O[C@@]([H])([C@@]5([H])O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@H]4CC[C@H](OC)[C@@H](C)O4)O3)O2)C[C@H](O)[C@H]1C.[Na+]
InChIInChI=1S/C45H76O16.Na/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48;/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48);/q;+1/p-1/t22-,23+,24+,25+,26?,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38?,39+,40+,41-,42-,43-,44+,45+;/m0./s1
InChIKeyJXRFTGPGWGUBQB-PTYRUFBASA-M
ChEBI Ontology
Outgoing Relation(s)
Semduramicin sodium (CHEBI:32125) is a C-glycosyl compound (CHEBI:20857)
Synonyms  Source
Semduramicin sodiumKEGG COMPOUND
UK 61689-2KEGG COMPOUND
Aviax (TN)KEGG COMPOUND
Manual XrefsDatabases
D01923KEGG DRUG
Registry NumbersSources
CAS:119068-77-8KEGG COMPOUND