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CHEBI:138845 - Brevetoxin B1

ChEBI IDCHEBI:138845
ChEBI NameBrevetoxin B1
Stars
Last Modified26 October 2017
Submittermwilliams
DownloadsMolfile
FormulaC52H75NO17S
Net Charge0
Average Mass1018.229
Monoisotopic Mass1017.47557
SMILES[H][C@@]1(CC(=C)C(=O)NCCS(=O)(=O)O)C[C@H](O)[C@]2(C)O[C@]3([H])C[C@]4([H])O[C@]5([H])C[C@]6(C)O[C@]7(C)CC[C@]8([H])O[C@]9([H])C[C@]%10(C)O[C@]%11([H])C(C)=CC(=O)O[C@@]%11([H])C[C@@]%10([H])O[C@@]9([H])C[C@@H](C)[C@@]8([H])O[C@@]7([H])C[C@@]6([H])O[C@@]5(C)C/C=C\[C@@]4([H])O[C@@]3([H])C[C@@]2([H])O1
InChIInChI=1S/C52H75NO17S/c1-26-17-32-37(24-50(6)39(63-32)22-36-46(69-50)27(2)18-44(55)65-36)62-31-11-13-49(5)40(66-45(26)31)23-41-51(7,70-49)25-43-48(4,68-41)12-9-10-30-33(64-43)20-35-34(61-30)21-42-52(8,67-35)38(54)19-29(60-42)16-28(3)47(56)53-14-15-71(57,58)59/h9-10,18,26,29-43,45-46,54H,3,11-17,19-25H2,1-2,4-8H3,(H,53,56)(H,57,58,59)/b10-9-/t26-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-,42-,43-,45-,46-,48+,49-,50+,51+,52+/m1/s1
InChIKeyLUNOZQKEODBLAF-BTMAFXPRSA-N
Roles Classification
Biological Role:
toxin  Poisonous substance produced by a biological organism such as a microbe, animal or plant.
ChEBI Ontology
Outgoing Relation(s)
Brevetoxin B1 (CHEBI:138845) is a ciguatoxin (CHEBI:61275)
Manual XrefsDatabases
C20013KEGG COMPOUND