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CHEBI:226640 - 17-bromooscillatoxin B2

ChEBI IDCHEBI:226640
ChEBI Name17-bromooscillatoxin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H45BrO10
Net Charge0
Average Mass669.606
Monoisotopic Mass668.21961
SMILESCO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)/C=C(/O2)[C@@](C)(O)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br
InChIInChI=1S/C32H45BrO10/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14+/t17-,18-,19+,23-,24+,25-,29+,31-,32+/m0/s1
InChIKeyYDMZOYPZIGUJJL-MLNBSDNUSA-N
Species of MetaboliteComponentSourceComments
Moorena producens (ncbitaxon:1155739) - DOI (10.1016/j.tet.2019.03.020)
ChEBI Ontology
Outgoing Relation(s)
17-bromooscillatoxin B2 (CHEBI:226640) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3R,4S,5S,9R,12Z,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
Manual XrefsDatabases
73930326ChemSpider