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CHEBI:187300 - N-Monodemethyl roxithromycin

ChEBI IDCHEBI:187300
ChEBI NameN-Monodemethyl roxithromycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H72N2O15
Net Charge0
Average Mass809.004
Monoisotopic Mass808.49327
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(NC)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C39H72N2O15/c1-13-28-39(9,47)34(44)22(4)30(41-51-19-50-15-14-48-11)20(2)18-38(8,46)35(56-37-32(43)26(40-10)16-21(3)52-37)23(5)33(24(6)36(45)54-28)55-29-17-27(49-12)31(42)25(7)53-29/h20-29,31-35,37,40,42-44,46-47H,13-19H2,1-12H3/b41-30+/t20-,21-,22+,23+,24-,25?,26?,27?,28-,29+,31+,32?,33+,34-,35-,37+,38-,39-/m1/s1
InChIKeyCNLGFVKNPSUQIW-AAQJIQLNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
N-Monodemethyl roxithromycin (CHEBI:187300) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[(2S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Manual XrefsDatabases
HMDB0060845HMDB
35031802ChemSpider