7-Oxociguatoxin (CHEM032719)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:38:55 UTC
Update Date2016-11-09 01:20:46 UTC
Accession NumberCHEM032719
Identification
Common Name7-Oxociguatoxin
ClassSmall Molecule
DescriptionIsolated from fish. 7-Oxociguatoxin is found in fishes.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC60H86O20
Average Molecular Mass1127.313 g/mol
Monoisotopic Mass1126.571 g/mol
CAS Registry Number263336-55-6
IUPAC Name(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,23,29-trien-14-one
Traditional Name(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,23,29-trien-14-one
SMILESCC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(=O)CC(OC1C%10O)\C=C/C(O)CO
InChI IdentifierInChI=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-
InChI KeyUNXJZYZQFRPZGK-QOXWLJPHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCiguatera toxins
Sub ClassNot Available
Direct ParentCiguatera toxins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.065 g/LALOGPS
logP1.36ALOGPS
logP2.1ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.87ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area258.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity283.53 m³·mol⁻¹ChemAxon
Polarizability124.96 ųChemAxon
Number of Rings13ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6u-6900000001-491d5c11b010b60ad28cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9301032104-1671bdf6cb88f99f2f0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9111101110-e10eff7072b1e92e4c73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2910000022-fc62e1d26682abb76ba0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9330103022-51b620f44523cedec3edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar9-9621533325-ed5ba3e4ac13ce581e35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-12c444eab7de325928d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9600000000-686935b6eb70fc61db11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-9600002050-b00b6127ef33dff7e386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-3900000000-d9673b3f08db2ad46ce3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056u-7900000000-c680d1933b6350bdda03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016v-9300010002-9c15468a6f2f8287b329Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039389
FooDB IDFDB018959
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752628
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.