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CHEBI:201510 - Bromothricin

ChEBI IDCHEBI:201510
ChEBI NameBromothricin
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FormulaC50H63BrO16
Net Charge0
Average Mass999.942
Monoisotopic Mass998.32995
SMILESCOc1ccc(Br)c(C)c1C(=O)O[C@@H]1C[C@H](O[C@@H]2C(C)O[C@@H](O[C@H]3CCC[C@@H]4[C@@H]3C=C[C@H]3CCCC/C=C/[C@@H]5C=C(C(=O)O)[C@H](C)C[C@]56OC(=O)C(=C6O)OC(=O)[C@@]43C)C[C@H]2O)O[C@H](C)[C@H]1O
InChIInChI=1S/C50H63BrO16/c1-24-23-50-29(20-31(24)45(55)56)13-10-8-7-9-12-28-16-17-30-32(49(28,5)48(59)66-43(44(50)54)47(58)67-50)14-11-15-35(30)63-38-21-34(52)42(27(4)62-38)65-39-22-37(41(53)26(3)61-39)64-46(57)40-25(2)33(51)18-19-36(40)60-6/h10,13,16-20,24,26-30,32,34-35,37-39,41-42,52-54H,7-9,11-12,14-15,21-23H2,1-6H3,(H,55,56)/b13-10+/t24-,26-,27?,28-,29-,30+,32-,34-,35+,37-,38+,39+,41-,42-,49-,50+/m1/s1
InChIKeyNJWVTCNYKWXLEH-YWMYNOBSSA-N
ChEBI Ontology
Outgoing Relation(s)
Bromothricin (CHEBI:201510) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-bromo-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
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