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CHEBI:227157 - 6'''-dechloro-6'''-bromoclostomicin D

ChEBI IDCHEBI:227157
ChEBI Name6'''-dechloro-6'''-bromoclostomicin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC52H72BrClO18
Net Charge0
Average Mass1100.487
Monoisotopic Mass1098.35906
SMILESCCc1c(Br)c(O)c(Cl)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](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/CC(C(C)=O)OC2=O)O[C@H]1C
InChIInChI=1S/C52H72BrClO18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,29-30,33-34,40-46,50-51,56-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t29-,30?,33?,34?,40+,41-,42+,43?,44-,45+,46-,50+,51-/m0/s1
InChIKeyGDTGDKDQJKUHSR-IIIWMYODSA-N
Species of MetaboliteComponentSourceComments
Dactylosporangium aurantiacum (ncbitaxon:35754) - DOI (10.7164/antibiotics.50.201)
ChEBI Ontology
Outgoing Relation(s)
6'''-dechloro-6'''-bromoclostomicin D (CHEBI:227157) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2S,3R,4R,5R,6S)-6-[[(3Z,5Z,9Z,13Z,15Z)-18-acetyl-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-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-5-chloro-2-ethyl-4,6-dihydroxybenzoate
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78445534ChemSpider