CHEBI:230101 - 54-Deoxy-50-hydroxyciguatoxin

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ChEBI Name 54-Deoxy-50-hydroxyciguatoxin
ChEBI ID CHEBI:230101
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C60H86O19
Net Charge 0
Average Mass 1111.329
Monoisotopic Mass 1110.57633
InChI InChI=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-
InChIKey WWCIRTDYOZROQE-HXDWTSBLSA-N
SMILES O1C2C(OC3(OCCC3)C(C2(O)C)C)C(O)C(C4OC5C(OC6C(OC7(C(OC8C(OC9C(OC%10C(OC%11CC%12OC%13C(OC(C=CC%13)/C=C\C(O)CO)C(O)C%12OC%11C=C%10)C=C9)CC=CC8)CC7O)C6)C)CC(C5)C)CC14)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Biological Role(s): toxin
Poisonous substance produced by a biological organism such as a microbe, animal or plant.
(via ciguatoxin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
35014792 ChemSpider
HMDB0039392 HMDB
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