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CHEBI:219977 - 4''',6'''-didechloro-4'''-bromotiacumicin B

ChEBI IDCHEBI:219977
ChEBI Name4''',6'''-didechloro-4'''-bromotiacumicin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC52H75BrO18
Net Charge0
Average Mass1068.058
Monoisotopic Mass1066.41368
SMILESCCc1cc(O)c(Br)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C/C=C\CC(O)/C(C)=C\C(CC)C(O[C@@H]3OC(C)(C)[C@@H](O)[C@H](O)[C@@H]3OC(=O)C(C)C)/C(C)=C\C(C)=C/CC(C(C)O)OC2=O)O[C@H]1C
InChIInChI=1S/C52H75BrO18/c1-13-31-23-35(56)38(53)39(57)37(31)49(63)68-43-30(9)66-50(44(64-12)40(43)58)65-24-33-17-15-16-18-34(55)27(6)22-32(14-2)42(28(7)21-26(5)19-20-36(29(8)54)67-48(33)62)70-51-45(69-47(61)25(3)4)41(59)46(60)52(10,11)71-51/h15-17,19,21-23,25,29-30,32,34,36,40-46,50-51,54-60H,13-14,18,20,24H2,1-12H3/b16-15-,26-19-,27-22-,28-21-,33-17-/t29?,30-,32?,34?,36?,40+,41+,42?,43-,44+,45-,46-,50-,51+/m0/s1
InChIKeyKUTIYEZTVYZGIL-OBGOMDGGSA-N
Species of MetaboliteComponentSourceComments
Dactylosporangium aurantiacum (ncbitaxon:35754) - DOI (10.7164/antibiotics.50.201)
ChEBI Ontology
Outgoing Relation(s)
4''',6'''-didechloro-4'''-bromotiacumicin B (CHEBI:219977) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2S,3R,4R,5R,6S)-6-[[(3Z,5Z,9Z,13Z,15Z)-12-[(2R,3S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3-bromo-6-ethyl-2,4-dihydroxybenzoate
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