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CHEBI:225305 - 21-Bromooscillatoxin A

ChEBI IDCHEBI:225305
ChEBI Name21-Bromooscillatoxin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H45BrO10
Net Charge0
Average Mass657.595
Monoisotopic Mass656.21961
SMILESCO[C@@H](CC[C@H](C)C1O[C@@]23C[C@H](OC(=O)C[C@H](CO)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br
InChIInChI=1S/C31H45BrO10/c1-17(7-10-24(38-6)22-11-20(34)8-9-23(22)32)28-19(3)25-14-31(41-28)29(4,5)13-18(2)30(37,42-31)15-27(36)39-21(16-33)12-26(35)40-25/h8-9,11,17-19,21,24-25,28,33-34,37H,7,10,12-16H2,1-6H3/t17-,18+,19-,21+,24-,25-,28?,30-,31-/m0/s1
InChIKeyYOLKNISQJFUHRH-WNMMYCDTSA-N
Species of MetaboliteComponentSourceComments
Oscillatoria (ncbitaxon:1158) - DOI (10.1021/jo00405a053)
ChEBI Ontology
Outgoing Relation(s)
21-Bromooscillatoxin A (CHEBI:225305) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione