CHEBI:80770 - Brevetoxin B

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ChEBI Name Brevetoxin B
ChEBI ID CHEBI:80770
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C50H70O14
Net Charge 0
Average Mass 895.08240
Monoisotopic Mass 894.47656
InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
InChIKey LYTCVQQGCSNFJU-FGRVLNGBSA-N
SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Roles Classification
Biological Role(s): toxin
Poisonous substance produced by a biological organism such as a microbe, animal or plant.
(via ciguatoxin )
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ChEBI Ontology
Outgoing Brevetoxin B (CHEBI:80770) is a ciguatoxin (CHEBI:61275)
Manual Xref Database
C16857 KEGG COMPOUND
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Registry Number Type Source
79580-28-2 CAS Registry Number KEGG COMPOUND