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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:43:30 UTC
Update Date2022-09-22 18:34:51 UTC
HMDB IDHMDB0341368
Secondary Accession NumbersNone
Metabolite Identification
Common NameONO-8711
DescriptionONO-8711 belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on ONO-8711.
Structure
Thumb
Synonyms
ValueSource
6-((2S,3S)-3-(4-Chloro-2-methylphenysulfonylaminomethyl)-bicyclo(2.2.2)octan-2-yl)-5Z-hexenoic acidMeSH
Chemical FormulaC22H30ClNO4S
Average Molecular Weight440.0
Monoisotopic Molecular Weight439.1584073
IUPAC Name(5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid
Traditional Name(5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC(O)=O)=C(/[H])[C@@]1([H])C2([H])CCC([H])(CC2)[C@]1([H])CNS(=O)(=O)C1=CC=C(Cl)C=C1C
InChI Identifier
InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1
InChI KeyVVEXPDRCGCQELD-CFDZEDGGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Medium-chain fatty acid
  • Chlorobenzene
  • Halobenzene
  • Halogenated fatty acid
  • Toluene
  • Fatty acyl
  • Unsaturated fatty acid
  • Fatty acid
  • Organosulfonic acid amide
  • Aryl chloride
  • Aryl halide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.97ChemAxon
pKa (Strongest Acidic)4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity116.33 m³·mol⁻¹ChemAxon
Polarizability46.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8000254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9824507
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]