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CHEBI:166595 - Yessotoxin

ChEBI IDCHEBI:166595
ChEBI NameYessotoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H82O21S2
Net Charge0
Average Mass1143.374
Monoisotopic Mass1142.47900
SMILESC=CCC(=C)/C=C/C(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(O)C3(C)OC2CC1=C
InChIInChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+
InChIKeyHCYDZFJGUKMTQB-NTCAYCPXSA-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)
Yessotoxin (CHEBI:166595) is a ciguatoxin (CHEBI:61275)
IUPAC Name 
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulate
Manual XrefsDatabases
C16872KEGG COMPOUND
4945067ChemSpider
Registry NumbersSources
CAS:112514-54-2ChemIDplus