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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:17:19 UTC
Update Date2021-09-14 15:25:43 UTC
HMDB IDHMDB0059976
Secondary Accession Numbers
  • HMDB59976
Metabolite Identification
Common Name4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate
Description4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
4-Hydroxy-5-(4'-hydroxyphenyl)-valerate-4'-O-sulfateGenerator
4-Hydroxy-5-(4'-hydroxyphenyl)-valerate-4'-O-sulphateGenerator
4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulfuric acidGenerator
4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphuric acidGenerator
4-Hydroxy-5-[4-(sulfooxy)phenyl]pentanoateGenerator
4-Hydroxy-5-[4-(sulphooxy)phenyl]pentanoateGenerator
4-Hydroxy-5-[4-(sulphooxy)phenyl]pentanoic acidGenerator
Chemical FormulaC11H14O7S
Average Molecular Weight290.29
Monoisotopic Molecular Weight290.046023492
IUPAC Name4-hydroxy-5-[4-(sulfooxy)phenyl]pentanoic acid
Traditional Name4-hydroxy-5-[4-(sulfooxy)phenyl]pentanoic acid
CAS Registry NumberNot Available
SMILES
OC(CCC(O)=O)CC1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)
InChI KeyGIYMZAJHBZLOGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentSulfated fatty acids
Alternative Parents
Substituents
  • Phenylsulfate
  • Sulfated fatty acid
  • Arylsulfate
  • Medium-chain hydroxy acid
  • Phenoxy compound
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
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 Compound124202068
PDB IDNot Available
ChEBI ID88683
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.