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CHEBI:187213 - N-di-Demethyl roxithromycin

ChEBI IDCHEBI:187213
ChEBI NameN-di-Demethyl roxithromycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H74N2O14
Net Charge0
Average Mass807.032
Monoisotopic Mass806.51401
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C40H74N2O14/c1-14-29-40(11,47)34(44)23(4)31(42-51-20-50-16-15-48-12)21(2)18-38(9,46)35(56-37-32(43)28(41)17-22(3)52-37)24(5)33(25(6)36(45)54-29)55-30-19-39(10,49-13)26(7)27(8)53-30/h21-30,32-35,37,43-44,46-47H,14-20,41H2,1-13H3/b42-31+/t21-,22?,23+,24?,25-,26?,27?,28?,29-,30?,32?,33+,34-,35-,37?,38-,39?,40-/m1/s1
InChIKeyJPDVTYPPMALQJO-UZQDAVMLSA-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-di-Demethyl roxithromycin (CHEBI:187213) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxyethoxymethoxyimino)-4-(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Manual XrefsDatabases
HMDB0060612HMDB
35031762ChemSpider