<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4457</id>
  <title>T3D4403</title>
  <common-name>3-Mercaptolactate-cysteine disulfide</common-name>
  <description>3-Mercaptolactate-cysteine disulfide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This endogenous solid has the formula C6H11NO5S2 and an average molecular weight of 241.28 g/mol.</description>
  <cas>18841-42-4</cas>
  <pubchem-id>193536</pubchem-id>
  <chemical-formula>C6H11NO5S2</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 nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:50:59Z</created-at>
  <updated-at type="dateTime">2026-04-06T12:17:21Z</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>N[C@@H](CSSCC(O)C(O)=O)C(O)=O</moldb-smiles>
  <moldb-formula>C6H11NO5S2</moldb-formula>
  <moldb-inchi>InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1</moldb-inchi>
  <moldb-inchikey>MAFDYIDMXCXBRB-WUCPZUCCSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">241.285</moldb-average-mass>
  <moldb-mono-mass type="decimal">241.007863847</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB06512</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>167948</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>Kobayashi, Kanji; Ikegami, Takuma; Ubuka, Toshihiko.  New metabolites of cystine.  II.  Chemical and biochemical properties of S-(2-oxo-2-carboxyethylthio)cysteine.    Physiological Chemistry and Physics  (1973),  5(2),  167-71.    </synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003363</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00123372</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>120.84999999999998</moldb-polar-surface-area>
  <moldb-refractivity>53.21430000000001</moldb-refractivity>
  <moldb-polarizability>22.105696041289708</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>6</moldb-acceptor-count>
  <moldb-donor-count>4</moldb-donor-count>
  <moldb-pka-strongest-acidic>1.6834861757602564</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>9.040677528575356</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-3.08</moldb-alogps-logp>
  <moldb-alogps-logs>-0.93</moldb-alogps-logs>
  <moldb-alogps-solubility>2.83e+01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Amino acids, peptides, and analogues</subklass>
  <paper-count type="integer">24</paper-count>
  <sync-id>CED0028487</sync-id>
  <structure-inchikey>MAFDYIDMXCXBRB-WUCPZUCCSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000800000000800000000000400000000000000100000000000000000000000000000000000040004000000000000000000000000000000000000000000000000000000000000000020000000000000000000000000000000002000010008000000000000000000000000000000000000000000000000008000000000000000040000000000000000001000000000000000000000000000000000000000000000000200000000000000100000000000000000000000000010000000000000001000000000000000000000000001000000000000000000000000000000000840000000000000000400000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:01:16Z</structure-indexed-at>
</compound>
