Record Information
Version1.0
Creation date2010-04-08 22:14:36 UTC
Update date2019-11-26 03:17:54 UTC
Primary IDFDB019823
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarboxyhomoyessotoxin
DescriptionCarboxyhomoyessotoxin 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. Carboxyhomoyessotoxin has been detected, but not quantified in, mollusks. This could make carboxyhomoyessotoxin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carboxyhomoyessotoxin.
CAS Number292850-13-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP0.4ALOGPS
logP-0.57ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area306.49 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity282.15 m³·mol⁻¹ChemAxon
Polarizability125.1 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC56H84O23S2
IUPAC name(3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid
InChI IdentifierInChI=1S/C56H84O23S2/c1-9-11-30(51(58)59)13-16-52(4,60)50-29(3)20-39-38(74-50)26-46-56(8,77-39)49(57)48-42(73-46)24-41-47(75-48)28(2)12-17-54(6)44(72-41)27-43-55(7,79-54)18-14-31-32(71-43)21-34-33(68-31)22-35-36(69-34)23-40-37(70-35)25-45(78-81(64,65)66)53(5,76-40)15-10-19-67-80(61,62)63/h9,13,16,28,30-50,57,60H,1,3,10-12,14-15,17-27H2,2,4-8H3,(H,58,59)(H,61,62,63)(H,64,65,66)/b16-13+
InChI KeyNWJHPOGGOSFSPA-DTQAZKPQSA-N
Isomeric SMILESCC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(CC=C)C(O)=O
Average Molecular Weight1189.382
Monoisotopic Molecular Weight1188.484480374
Classification
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 Parents
Substituents
  • Ciguatera toxin fragment
  • Sulfated fatty acid
  • Medium-chain fatty acid
  • Branched fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Oxepane
  • Monosaccharide
  • Oxane
  • Fatty acyl
  • Fatty acid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Unsaturated fatty acid
  • Alkyl sulfate
  • Sulfuric acid ester
  • Tertiary alcohol
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Dialkyl ether
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-b3ba1c7c1d163123cff42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300010001-5f91ba99647528fea7c42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200020001-c176c7a8962d51e3bf782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0938020281-30efb0c65d4e88b6afea2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvi-3902401053-fd086786b6088d9012cb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-0351492211-d824942563379c1fd8982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-009i-4900000000-ecf562625aca27c3e6dc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-9500000001-49e8f1b46c88af87283a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9100000000-7eb676b006b3af215cde2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d1422100cdd55974513b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-4900000000-f98bb6ccf7f00879f0802021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0012-9600000300-fb1153e062f3d29af5d42021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40130
CRC / DFC (Dictionary of Food Compounds) IDGND03-Q:MCV75-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference