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CHEBI:185244 - 27-O-demethylrifabutin

ChEBI IDCHEBI:185244
ChEBI Name27-O-demethylrifabutin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H60N4O11
Net Charge0
Average Mass832.992
Monoisotopic Mass832.42586
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)/C=C\C=C(\C)C(=O)/N=c2/c(O)c3c(O)c(C)c4c(c3c3c2=NC2(CCN(CC(C)C)CC2)N3)C(=O)[C@@](C)(O/C=C\[C@@H](O)[C@H]1C)O4
InChIInChI=1S/C45H60N4O11/c1-21(2)20-49-17-15-45(16-18-49)47-33-30-31-38(54)27(8)41-32(30)42(56)44(10,60-41)58-19-14-29(51)24(5)40(59-28(9)50)26(7)37(53)25(6)36(52)22(3)12-11-13-23(4)43(57)46-35(39(31)55)34(33)48-45/h11-14,19,21-22,24-26,29,36-37,40,47,51-55H,15-18,20H2,1-10H3/b12-11-,19-14-,23-13-,46-35-/t22-,24-,25+,26-,29-,36+,37+,40+,44+/m1/s1
InChIKeyXRMNPNHEYFPZLX-GARIIURTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
27-O-demethylrifabutin (CHEBI:185244) is a azamacrocycle (CHEBI:52898)
27-O-demethylrifabutin (CHEBI:185244) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
[(7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,32-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate