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CHEBI:186847 - 31-Hydroxy rifabutin

ChEBI IDCHEBI:186847
ChEBI Name31-Hydroxy rifabutin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H62N4O12
Net Charge0
Average Mass863.018
Monoisotopic Mass862.43642
SMILESCO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N/C(=O)/C(C)=C\C=C/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,48,51,53-56H,15-18,20-21H2,1-10H3/b13-11-,19-14-,23-12-,47-36-/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1
InChIKeyLZQFMGWSJIXIQT-ZRPPUIKGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
31-Hydroxy rifabutin (CHEBI:186847) is a azamacrocycle (CHEBI:52898)
31-Hydroxy rifabutin (CHEBI:186847) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18R,19Z,21Z)-2,15,17,32-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-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