CHEBI:186416 - 25-O-Deacetylrifabutin

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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 25-O-Deacetylrifabutin
ChEBI ID CHEBI:186416
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H60N4O10
Net Charge 0
Average Mass 804.982
Monoisotopic Mass 804.43094
InChI InChI=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
InChIKey RZEXSKXQNAZHMZ-XSHZESCNSA-N
SMILES O1C2=C3C4=C5NC6(N=C5C(=NC(=O)C(=CC=C[C@@H]([C@H](O)[C@H]([C@@H](O)[C@H]([C@H](O)[C@@H]([C@@H](OC)C=CO[C@@]1(C3=O)C)C)C)C)C)C)C(O)=C4C(O)=C2C)CCN(CC6)CC(C)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 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