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CHEBI:230890 - 3-Hydroxy-7-oxociguatoxin

ChEBI IDCHEBI:230890
ChEBI Name3-Hydroxy-7-oxociguatoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H88O21
Net Charge0
Average Mass1145.343
Monoisotopic Mass1144.58181
SMILESCC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC(=O)CC(CC(O)C(O)CO)OC1C9O)OC1C(C)C(C)C2(CC(O)CO2)OC1C(O)C3C
InChIInChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-31(63)25-69-60)74-45-22-51-59(5,80-46(45)15-26)50(66)21-44-36(76-51)9-7-6-8-35-37(73-44)10-11-39-38(71-35)12-13-40-42(72-39)19-49-57(77-40)53(68)56-47(75-49)17-30(62)16-32(70-56)18-33(64)34(65)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6-
InChIKeyAPFIPUUCQMNOEB-SREVYHEPSA-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)
3-Hydroxy-7-oxociguatoxin (CHEBI:230890) is a ciguatoxin (CHEBI:61275)
IUPAC Name 
(29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-trihydroxybutyl)spiro[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-4,23,29-triene-45,2'-oxolane]-14-one
Manual XrefsDatabases
HMDB0039390HMDB
35014790ChemSpider