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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 22:48:35 UTC
Update Date2019-11-12 17:22:47 UTC
HMDB IDHMDB0133620
Secondary Accession NumbersNone
Metabolite Identification
Common Name{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonic acid
Description{[(2e)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2e)-2-methyl-3-phenylprop-2-en-1-ol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.
Structure
Data?1563876086
Synonyms
ValueSource
{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonateGenerator
{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulphonateGenerator
{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulphonic acidGenerator
Chemical FormulaC10H12O4S
Average Molecular Weight228.26
Monoisotopic Molecular Weight228.04563004
IUPAC Name{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonic acid
Traditional Name[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\C)COS(O)(=O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O4S/c1-9(8-14-15(11,12)13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,11,12,13)/b9-7+
InChI KeyOYNBXMWIXBFNAJ-VQHVLOKHSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP0.06ALOGPS
logP2.11ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.47 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01sj-5930000000-aa47e849c7050e76cf02JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0390000000-62512ad7fc9df431f8ceJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1910000000-4403a090f99f2845a903JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-8900000000-daeac9db38a4b23f97eaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-89824060172407a1b14dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2980000000-caf67eaf2e5d8ea5dbdcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-7900000000-ca79cb295209e5c2f35cJSpectraViewer
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
FoodDB 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
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.