CHEBI:187300 - N-Monodemethyl roxithromycin

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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 N-Monodemethyl roxithromycin
ChEBI ID CHEBI:187300
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H72N2O15
Net Charge 0
Average Mass 809.004
Monoisotopic Mass 808.49327
InChI InChI=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
InChIKey CNLGFVKNPSUQIW-AAQJIQLNSA-N
SMILES O([C@@H]1[C@H]([C@H](O[C@@H]2OC([C@H](O)C(OC)C2)C)[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](\C(=N\OCOCCOC)\[C@@H](C[C@]1(O)C)C)C)C)CC)=O)C)C)[C@@H]3O[C@@H](CC(NC)C3O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
35031802 ChemSpider
HMDB0060845 HMDB
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