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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 14:37:15 UTC
Update Date2019-11-12 17:23:22 UTC
HMDB IDHMDB0135500
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid
DescriptionN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid. 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?1563876376
Synonyms
ValueSource
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidateGenerator
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-enimidateGenerator
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-enimidic acidGenerator
Chemical FormulaC20H23NO8S
Average Molecular Weight437.46
Monoisotopic Molecular Weight437.114437879
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid
Traditional NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(CCN=C(O)C=CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)C=C1
InChI Identifier
InChI=1S/C20H23NO8S/c1-26-16-7-4-15(13-18(16)27-2)10-11-21-20(22)9-6-14-5-8-17(19(12-14)28-3)29-30(23,24)25/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)(H,23,24,25)
InChI KeyQPLBMDXGJKSCCE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Ether
  • Carboximidic acid derivative
  • Carboximidic acid
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen 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
logP0.89ALOGPS
logP1.74ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)5.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area123.88 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity111.03 m³·mol⁻¹ChemAxon
Polarizability44.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-002f-1212900000-e3d810060219cc473aa3JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0897800000-f9d62624d5dd9ec6c22dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900400000-4bfc36e1587d301fea42JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-1417e0b3824c6520eb37JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qi-1900000000-604241b90c977fd8fb36JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0010900000-a2b77a94366aa69e5e8eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059f-0439400000-ac0521d8181d32f4396cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-4974100000-09799004f24d2ebbd60dJSpectraViewer
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.