You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 20:59:27 UTC
Update Date2019-11-12 17:22:41 UTC
HMDB IDHMDB0133271
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}propanoic acid
Description2-hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-hydroxy-3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)phenyl]propanoic acid. 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?1563876036
Synonyms
ValueSource
2-Hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}propanoateGenerator
2-Hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]phenyl}propanoateGenerator
2-Hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]phenyl}propanoic acidGenerator
Chemical FormulaC14H18O8S
Average Molecular Weight346.35
Monoisotopic Molecular Weight346.072238714
IUPAC Name2-hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}propanoic acid
Traditional Name2-hydroxy-3-{4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}propanoic acid
CAS Registry NumberNot Available
SMILES
CC(COS(O)(=O)=O)=CCC1=C(O)C=CC(CC(O)C(O)=O)=C1
InChI Identifier
InChI=1S/C14H18O8S/c1-9(8-22-23(19,20)21)2-4-11-6-10(3-5-12(11)15)7-13(16)14(17)18/h2-3,5-6,13,15-16H,4,7-8H2,1H3,(H,17,18)(H,19,20,21)
InChI KeyIYXNLEACDRISDK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP-0.09ALOGPS
logP1.38ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity81.45 m³·mol⁻¹ChemAxon
Polarizability33.47 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 (3 TMS) - 70eV, Positivesplash10-0002-7102960000-aa60d6980bd5c6de44bdJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f96-4494000000-017ba54d85ac107b1c21JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fba-0259000000-9e3dc37a0f74e200bc4cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kbb-1893000000-29734cafdb4300b9a1d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-1a529f7bf90685e3e0feJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3019000000-fc137717fc0b45cde44eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0092-8195000000-979492a9c30b551d6e11JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-9240000000-abe275b14ff897c89183JSpectraViewer
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.