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CHEBI:230147 - M-Secociguatoxin 4A

ChEBI IDCHEBI:230147
ChEBI NameM-Secociguatoxin 4A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H86O17
Net Charge0
Average Mass1079.331
Monoisotopic Mass1078.58650
SMILESC=C/C=C\C1C=CCC2OC3CC4OC5C=CC6OC7CC(O)C8(C)OC9CC(C)CC%10OC%11C(CC%10OC9CC8OC7C/C=C\CC6OC5C=CC4OC3C(O)C2O1)OC1C(C)C(C)C(O)(CCCO)OC1C(O)C%11C
InChIInChI=1S/C60H86O17/c1-7-8-13-34-14-11-17-41-56(66-34)53(64)57-49(70-41)26-43-40(73-57)21-20-38-39(68-43)19-18-37-35(67-38)15-9-10-16-36-45(69-37)28-50(62)59(6)51(72-36)29-46-47(76-59)25-30(2)24-42-44(71-46)27-48-54(74-42)32(4)52(63)58-55(75-48)31(3)33(5)60(65,77-58)22-12-23-61/h7-11,13-14,18-21,30-58,61-65H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8-
InChIKeyDNWYCZABINJZIX-KHGXCJAJSA-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)
M-Secociguatoxin 4A (CHEBI:230147) is a ciguatoxin (CHEBI:61275)
IUPAC Name 
(29Z)-16-[(1Z)-buta-1,3-dienyl]-45-(3-hydroxypropyl)-43,44,49,54,58-pentamethyl-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-19,45,48,59-tetrol
Manual XrefsDatabases
HMDB0039393HMDB
35014793ChemSpider