Hemibrevetoxin B (CHEM003101)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 05:40:27 UTC
Update Date2026-05-21 00:20:24 UTC
Accession NumberCHEM003101
Identification
Common NameHemibrevetoxin B
ClassSmall Molecule
DescriptionHemibrevetoxin B belongs to a structurally unique family of marine neurotoxins isolated from the dinoflagellate Gymnodinium breve.
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Aldehyde
  • Animal Toxin
  • Ether
  • Marine Toxin
  • Natural Compound
  • Organic Compound
  • PFAS
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC28H42O7
Average Molecular Mass490.629 g/mol
Monoisotopic Mass490.293 g/mol
CAS Registry Number122271-91-4
IUPAC NameNot Available
Traditional Name2-{[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dien-1-yl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.0³,⁹.0¹⁴,¹⁹]icosan-17-yl]methyl}prop-2-enal
SMILES[H]\C(CC[C@@]1([H])O[C@@]2([H])CC[C@@]3(C)O[C@@]4([H])[C@@]([H])(O)C[C@@]([H])(CC(=C)C=O)O[C@]4([H])C[C@]3([H])O[C@]2([H])CC[C@]1(C)O)=C(/[H])C=C
InChI IdentifierInChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1
InChI KeyHINDCSLBLBWIIV-HWFPZXRZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxane
  • Monosaccharide
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Tertiary alcohol
  • Secondary alcohol
  • Dialkyl ether
  • Oxacycle
  • Ether
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aldehyde
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP3.5ALOGPS
logP2.64ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.74ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.41 m³·mol⁻¹ChemAxon
Polarizability55.41 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1000900000-6f1582bd28ec721de3a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9310200000-d76057514a25c31488f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9101200000-53a94043f999f80bd08fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2111900000-5019967bf8658110418eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4934200000-0eb98cb02b46ada45274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-4910000000-a6e753ba27c696f95e25Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesHemibrevetoxin B belongs to a structurally unique family of marine neurotoxins isolated from the dinoflagellate Gymnodinium breve.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
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 ID6442821
Kegg Compound IDC20016
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available