Zearalenone 4-sulfate (CHEM027798)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:59:20 UTC
Update Date2016-11-09 01:18:32 UTC
Accession NumberCHEM027798
Identification
Common NameZearalenone 4-sulfate
ClassSmall Molecule
DescriptionZearalenone 4-sulfate is produced by Fusarium graminearum grown on rice. Estrogenic mycotoxin.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Zearalenone 4-sulfuric acidGenerator
Zearalenone 4-sulphateGenerator
Zearalenone 4-sulphuric acidGenerator
Zearalenone-4-sulfateHMDB
Zearalenone-4-sulphateHMDB
(16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonateHMDB
(16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulphonateHMDB
(16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulphonic acidHMDB
Chemical FormulaC18H22O8S
Average Molecular Mass398.427 g/mol
Monoisotopic Mass398.104 g/mol
CAS Registry Number132505-04-5
IUPAC Name(16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid
Traditional Name(16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid
SMILESCC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1
InChI IdentifierInChI=1S/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+
InChI KeyGQAJNGUAQKYPCH-XVNBXDOJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassZearalenones
Direct ParentZearalenones
Alternative Parents
Substituents
  • Zearalenone-skeleton
  • Arylsulfate
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.12 g/LALOGPS
logP0.47ALOGPS
logP3.9ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.33 m³·mol⁻¹ChemAxon
Polarizability39.53 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-0029000000-bd2c9dd9781d93aeecdbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-074j-4209400000-6e450ed33e7fae36f95eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-bf57d3f04996dc81334dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gc0-3109000000-6136771fa1fffe452f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu1-9241000000-dbfb030038afcc3931adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-5431eb99b5105f704795Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0019000000-6b5f29a985b4a844e9d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pt-3091000000-eae025faf1a2e6aec022Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-767631fa716e2ed066eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-6009000000-6e7527a2143a4c5af67fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9010000000-ce948dc2dd97fdc309e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0009000000-3ab8824ed2a266772ebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-01da166699e351791338Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2091000000-be480fe198d4b0a3efa0Spectrum
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 IDHMDB0033623
FooDB IDFDB011711
Phenol Explorer IDNot Available
KNApSAcK IDC00057851
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID22369969
ChEBI IDNot Available
PubChem Compound ID45359500
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.