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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 00:29:55 UTC
Update Date2019-11-12 17:22:53 UTC
HMDB IDHMDB0133927
Secondary Accession NumbersNone
Metabolite Identification
Common Name{4-[(1E)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulfonic acid
Description{4-[(1e)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (6e)-7-(4-hydroxyphenyl)-1-phenylhepta-4,6-dien-3-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563876129
Synonyms
ValueSource
{4-[(1E)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulfonateGenerator
{4-[(1E)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulphonateGenerator
{4-[(1E)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC19H18O5S
Average Molecular Weight358.41
Monoisotopic Molecular Weight358.087494854
IUPAC Name{4-[(1E)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulfonic acid
Traditional Name{4-[(1E)-5-oxo-7-phenylhepta-1,3-dien-1-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]C(\C([H])=C(/[H])C1=CC=C(OS(O)(=O)=O)C=C1)=C([H])C(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C19H18O5S/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(15-12-17)24-25(21,22)23/h1-9,11-12,14-15H,10,13H2,(H,21,22,23)/b8-4+,9-5?
InChI KeyYIXCASMOCVBLHB-HQMTTWOASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Styrene
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Acryloyl-group
  • Enone
  • Organic sulfuric acid or derivatives
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.73ALOGPS
logP4.49ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity98.23 m³·mol⁻¹ChemAxon
Polarizability37.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-3691000000-c4846de991740d6f0c25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0229000000-ea7a0c66eefe0d7c11c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-3963000000-5002502a980ddbd8145aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-5900000000-47d7b45ef43c07f2a159Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-e136f54fd812ac49e6fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1493000000-67c3589278f463f266f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-4920000000-7786ea78bc91e175eb8fSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.