CHEBI:80717 - 19-bromoaplysiatoxin

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ChEBI Name 19-bromoaplysiatoxin
ChEBI ID CHEBI:80717
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H46Br2O10
Net Charge 0
Average Mass 750.510
Monoisotopic Mass 748.14577
InChI InChI=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
InChIKey PIULICRFTROOFA-IPNHEGHDSA-N
SMILES [C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C(=CC(=C(C4)O)Br)Br)OC)C)[H])=O)[H])=O)O
Roles Classification
Biological Role(s): cyanotoxin
Any toxin produced by cyanobacteria (blue-green algae).
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
C16770 KEGG COMPOUND
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Registry Numbers Types Sources
4629717 Reaxys Registry Number Reaxys
66648-18-8 CAS Registry Number ChemIDplus
Last Modified
30 September 2015