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CHEBI:80717 - 19-bromoaplysiatoxin

Default Structure
ChEBI IDCHEBI:80717
ChEBI Name19-bromoaplysiatoxin
Stars
DefinitionA member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs.
Last Modified30 September 2015
DownloadsMolfile
FormulaC32H46Br2O10
Net Charge0
Average Mass750.518
Monoisotopic Mass748.14577
SMILES[H][C@]1([C@@H](C)CC[C@H](OC)c2cc(O)c(Br)cc2Br)O[C@@]23CC(OC(=O)C[C@]([H])([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C
InChIInChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1
InChIKeyPIULICRFTROOFA-IPNHEGHDSA-N
Roles Classification
Biological Roles:
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
cyanotoxin  Any toxin produced by cyanobacteria (blue-green algae).
ChEBI Ontology
Outgoing Relation(s)
19-bromoaplysiatoxin (CHEBI:80717) has role carcinogenic agent (CHEBI:50903)
19-bromoaplysiatoxin (CHEBI:80717) has role cyanotoxin (CHEBI:88048)
19-bromoaplysiatoxin (CHEBI:80717) has role marine metabolite (CHEBI:76507)
19-bromoaplysiatoxin (CHEBI:80717) is a aplysiatoxins (CHEBI:88051)
19-bromoaplysiatoxin (CHEBI:80717) is a bromophenol (CHEBI:33624)
19-bromoaplysiatoxin (CHEBI:80717) is a cyclic hemiketal (CHEBI:59780)
19-bromoaplysiatoxin (CHEBI:80717) is a ether (CHEBI:25698)
19-bromoaplysiatoxin (CHEBI:80717) is a organic heterotricyclic compound (CHEBI:26979)
19-bromoaplysiatoxin (CHEBI:80717) is a secondary alcohol (CHEBI:35681)
19-bromoaplysiatoxin (CHEBI:80717) is a spiroketal (CHEBI:72600)
IUPAC Name 
(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Manual XrefsDatabases
C16770KEGG COMPOUND
Registry NumbersSources
Reaxys:4629717Reaxys
CAS:66648-18-8ChemIDplus
CAS:66648-18-8KEGG COMPOUND