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CHEBI:190248 - Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-

ChEBI IDCHEBI:190248
ChEBI NameBrevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H69ClO14
Net Charge0
Average Mass917.530
Monoisotopic Mass916.43758
SMILESCC1=CC(=O)OC2CC3OC4CC(C)C5OC6CC7OC8(C)C/C=C\C9OC%10CC%11OC(CC(=O)CCl)CC(O)C%11(C)OC%10CC9OC8CC7(C)OC6(C)CCC5OC4CC3(C)OC12
InChIInChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-
InChIKeyLLWZTLRNRYPFBO-HJWRWDBZSA-N
Species of MetaboliteComponentSourceComments
Synechococcus elongatus PCC 7942 (ncbitaxon:32046) cell culture (BTO:0000214) MetaboLights (MTBLS2825)
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 B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo- (CHEBI:190248) is a ciguatoxin (CHEBI:61275)
IUPAC Name 
(21Z)-14-(3-chloro-2-oxopropyl)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
Manual XrefsDatabases
4944962ChemSpider
Registry NumbersSources
CAS:82983-92-4ChemIDplus