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CHEBI:186416 - 25-O-Deacetylrifabutin

Default Structure
ChEBI IDCHEBI:186416
ChEBI Name25-O-Deacetylrifabutin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H60N4O10
Net Charge0
Average Mass804.982
Monoisotopic Mass804.43094
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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,46,49-53H,15-18,20H2,1-10H3/b12-11+,19-14+,23-13-,45-34-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1
InChIKeyRZEXSKXQNAZHMZ-XSHZESCNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
25-O-Deacetylrifabutin (CHEBI:186416) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)spiro[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]-6,23-dione