CHEBI:191573 - 7-Oxociguatoxin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7-Oxociguatoxin
ChEBI ID CHEBI:191573
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C60H86O20
Net Charge 0
Average Mass 1127.328
Monoisotopic Mass 1126.57125
InChI InChI=1S/C60H86O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-31,33-58,61-62,64-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
InChIKey UNXJZYZQFRPZGK-QOXWLJPHSA-N
SMILES O1C2C(OC3(OCC(O)C3)C(C2C)C)C(O)C(C4OC5C(OC6C(OC7(C(OC8C(OC9C(OC%10C(OC%11CC%12OC%13C(OC(CC(=O)C%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
Solanum tuberosum (NCBI:txid4113) Found in leaf (BTO:0000713). 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 7-Oxociguatoxin (CHEBI:191573) is a ciguatoxin (CHEBI:61275)
IUPAC Name
(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-4',19,48,59-tetrahydroxy-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-4,23,29-triene-45,2'-oxolane]-14-one
Manual Xrefs Databases
35014789 ChemSpider
HMDB0039389 HMDB
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