<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4426</id>
  <title>T3D4372</title>
  <common-name>Hawkinsin</common-name>
  <description>Hawkinsin is a sulfur amino acid identified as (2-l-cystein-S-yl, 4-dihydroxycyclohex-5-en-1-yl)acetic acid. Patients with hawkinsinuria excrete this metabolite in their urine throughout their life, although symptoms of metabolic acidosis and tyrosinemia improve in the first year of life. Alterations in the structure and activity of 4-hydroxyphenylpyruvic acid dioxygenase are causally related to two different metabolic disorders, tyrosinemia type III and hawkinsinuria.  (A3451).</description>
  <cas>63224-90-8</cas>
  <pubchem-id>173909</pubchem-id>
  <chemical-formula>C11H17NO6S</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Chronically high levels of hawkinsin are associated with Hawkinsinuria.</health-effects>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:36:15Z</created-at>
  <updated-at type="dateTime">2026-04-06T13:07:43Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O</moldb-smiles>
  <moldb-formula>C11H17NO6S</moldb-formula>
  <moldb-inchi>InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)</moldb-inchi>
  <moldb-inchikey>SPXVLTDISXZSFM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">291.321</moldb-average-mass>
  <moldb-mono-mass type="decimal">291.077657971</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB02354</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>151775</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003332</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00125392</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>141.08</moldb-polar-surface-area>
  <moldb-refractivity>68.53380000000001</moldb-refractivity>
  <moldb-polarizability>27.82939123320438</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>5</moldb-donor-count>
  <moldb-pka-strongest-acidic>1.93942479227327</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>9.13420766816257</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>-3.19</moldb-alogps-logp>
  <moldb-alogps-logs>-1.41</moldb-alogps-logs>
  <moldb-alogps-solubility>1.14e+01 g/l</moldb-alogps-solubility>
</compound>
