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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 08:13:44 UTC
Update Date2019-11-12 17:20:42 UTC
HMDB IDHMDB0126526
Secondary Accession NumbersNone
Metabolite Identification
Common Name{[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxy}sulfonic acid
Description{[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(phenylmethylidene)heptane-1,3-diol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.
Structure
Data?1563875128
Synonyms
ValueSource
{[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxy}sulfonateGenerator
{[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxy}sulphonateGenerator
{[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxy}sulphonic acidGenerator
Chemical FormulaC14H20O5S
Average Molecular Weight300.37
Monoisotopic Molecular Weight300.103144918
IUPAC Name{[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxy}sulfonic acid
Traditional Name[1-hydroxy-2-(phenylmethylidene)heptan-3-yl]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCC(OS(O)(=O)=O)C(CO)=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O5S/c1-2-3-9-14(19-20(16,17)18)13(11-15)10-12-7-5-4-6-8-12/h4-8,10,14-15H,2-3,9,11H2,1H3,(H,16,17,18)
InChI KeyLSLACMGLCMQJEZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Benzenoid
  • 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
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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
logP0.69ALOGPS
logP1.38ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity77.39 m³·mol⁻¹ChemAxon
Polarizability31.2 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 (1 TMS) - 70eV, Positivesplash10-00vl-9142000000-7129b5b001af80f946c0JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-4190000000-5cdcbf49b57e03fa2df2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-1295000000-01043c56980f87be2fc2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0frx-5490000000-c0a0906476d6f81d4341JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9500000000-5f5cc4d966d74c077d08JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-6ad6a85de4fbcfca8d99JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc0-2980000000-928ec546c94706f126aaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-4910000000-5ac1901ce11393740616JSpectraViewer
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.