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Human Metabolome Database Version 3.5

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Showing metabocard for 3,4-Dihydroxyphenylglycol O-sulfate (HMDB01474)

Record Information
Version 3.5
Creation Date 2006-08-16 09:26:30 -0600
Update Date 2013-05-29 13:31:50 -0600
HMDB ID HMDB01474
Secondary Accession Numbers None
Metabolite Identification
Common Name 3,4-Dihydroxyphenylglycol O-sulfate
Description 3, 4-Dihydroxyphenylglycol O-sulfate is a norepinephrine metabolite, a transmitter produced by sympathetic nerves, in particular those innervating mesenteric organs. This sulfate conjugate is produced by extrahepatic tissues (mesenteric organs) and eliminated by the kidneys. (PMID: 8627312 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 3,4-Dihydroxyphenylethylene glycol sulfate
  2. 3,4-Dihydroxyphenylethylene glycol sulphate
  3. 3,4-Dihydroxyphenylglycol O-sulfate
  4. 3,4-Dihydroxyphenylglycol O-sulphate
Chemical Formula C8H10O7S
Average Molecular Weight 250.226
Monoisotopic Molecular Weight 250.014723364
IUPAC Name [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid
Traditional IUPAC Name [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid
CAS Registry Number 3415-68-7
SMILES OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)
InChI Key MFYFKAXYRXODPL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Phenols and Derivatives
Sub Class Tyrosols and Derivatives
Other Descriptors
  • Aromatic Homomonocyclic Compounds
Substituents
  • 1,2 Diol
  • Benzyl Alcohol Derivative
  • Organic Sulfuric Acid Monoester
  • Primary Alcohol
  • Secondary Alcohol
  • Sulfate Ester
Direct Parent Tyrosols and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 6.34 g/L ALOGPS
LogP -1.56 ALOGPS
LogP -1.9 ChemAxon
LogS -1.60 ALOGPS
pKa (strongest acidic) -2.3 ChemAxon
pKa (strongest basic) -3 ChemAxon
Hydrogen Acceptor Count 6 ChemAxon
Hydrogen Donor Count 4 ChemAxon
Polar Surface Area 124.29 A2 ChemAxon
Rotatable Bond Count 4 ChemAxon
Refractivity 52.79 ChemAxon
Polarizability 21.88 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB022644
KNApSAcK ID Not Available
Chemspider ID 17216128 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB01474 Link_out
Metagene Link HMDB01474 Link_out
METLIN ID Not Available
PubChem Compound 22833570 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References
  1. Goldstein DS, Eisenhofer G, Kopin IJ: Sources and significance of plasma levels of catechols and their metabolites in humans. J Pharmacol Exp Ther. 2003 Jun;305(3):800-11. Epub 2003 Mar 20. Pubmed: 12649306 Link_out
  2. Eisenhofer G, Aneman A, Hooper D, Rundqvist B, Friberg P: Mesenteric organ production, hepatic metabolism, and renal elimination of norepinephrine and its metabolites in humans. J Neurochem. 1996 Apr;66(4):1565-73. Pubmed: 8627312 Link_out