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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 02:02:22 UTC
Update Date2019-11-12 17:20:20 UTC
HMDB IDHMDB0125491
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid
Description2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[4,6-dihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-2-methoxyphenyl]acetic 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?1563874980
Synonyms
ValueSource
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetateGenerator
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]phenyl}acetateGenerator
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]phenyl}acetic acidGenerator
Chemical FormulaC14H18O9S
Average Molecular Weight362.35
Monoisotopic Molecular Weight362.067153334
IUPAC Name2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid
Traditional Name{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid
CAS Registry NumberNot Available
SMILES
COC1=C(CC=C(C)COS(O)(=O)=O)C(O)=CC(O)=C1CC(O)=O
InChI Identifier
InChI=1S/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)
InChI KeyITQRLNLWFDTZPT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acids
Direct Parent2(hydroxyphenyl)acetic acids
Alternative Parents
Substituents
  • 2(hydroxyphenyl)acetic acid
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Resorcinol
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • 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
logP0.11ALOGPS
logP1.35ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity83.8 m³·mol⁻¹ChemAxon
Polarizability33.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-03di-2100690000-e15e2e129abf4961b3f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-1195000000-fb8f41e27b503d83fa40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0029000000-db98a07eb772b207950cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-3192000000-9ec0ace7c4b90a556445Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9470000000-6e4cffb66d5518dd7ab1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1019000000-49acea7889941e60b578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ym-3069000000-713112c816189b421aceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9021000000-8266f9ebe43c1fa9ce46Spectrum
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.