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CHEBI:230101 - 54-Deoxy-50-hydroxyciguatoxin

ChEBI IDCHEBI:230101
ChEBI Name54-Deoxy-50-hydroxyciguatoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H86O19
Net Charge0
Average Mass1111.329
Monoisotopic Mass1110.57633
SMILESCC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC=CC(/C=C\C(O)CO)OC1C9O)OC1C(OC2(CCCO2)C(C)C1(C)O)C(O)C3C
InChIInChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
InChIKeyWWCIRTDYOZROQE-HXDWTSBLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Biological Role:
toxin  Poisonous substance produced by a biological organism such as a microbe, animal or plant.
ChEBI Ontology
Outgoing Relation(s)
54-Deoxy-50-hydroxyciguatoxin (CHEBI:230101) is a ciguatoxin (CHEBI:61275)
IUPAC Name 
(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,43,48,59-tetrol
Manual XrefsDatabases
HMDB0039392HMDB
35014792ChemSpider