<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4522</id>
  <title>T3D4468</title>
  <common-name>Chitobiose</common-name>
  <description>Chitobiose is a solid organic compound with the formula C15H26N2O12 and an average molecular weight of 426.37 g/mol. It is exogenous in origin and has been detected in the testes. Chitobiose belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds.</description>
  <cas>577-76-4</cas>
  <pubchem-id>22833609</pubchem-id>
  <chemical-formula>C15H26N2O12</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>There is ambiguity as to which structure the name refers, owing to the method by which it was first isolated.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:51:34Z</created-at>
  <updated-at type="dateTime">2026-04-06T13:27:59Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Chitobiose</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01674</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id>CHITOBIOSE</biocyc-id>
  <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>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(O)=O)[C@@H]1O</moldb-smiles>
  <moldb-formula>C15H26N2O12</moldb-formula>
  <moldb-inchi>InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1</moldb-inchi>
  <moldb-inchikey>HSRZMOSQMYFZBL-CGKOVJDHSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">426.3731</moldb-average-mass>
  <moldb-mono-mass type="decimal">426.148574306</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB03556</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>17216232</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>Cottaz, Sylvain; Samain, Eric.  Genetic engineering of Escherichia coli for the production of NI,NII-diacetylchitobiose (chitinbiose) and its utilization as a primer for the synthesis of complex carbohydrates.    Metabolic Engineering  (2005),  7(4),  311-317.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003428</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00126127</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>227.49999999999997</moldb-polar-surface-area>
  <moldb-refractivity>87.3938</moldb-refractivity>
  <moldb-polarizability>39.64104484108757</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>12</moldb-acceptor-count>
  <moldb-donor-count>9</moldb-donor-count>
  <moldb-pka-strongest-acidic>3.505659632713674</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.981317633564002</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>-2.91</moldb-alogps-logp>
  <moldb-alogps-logs>-0.62</moldb-alogps-logs>
  <moldb-alogps-solubility>1.01e+02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic oxygen compounds</superklass>
  <klass>Organooxygen compounds</klass>
  <subklass>Carbohydrates and carbohydrate conjugates</subklass>
  <paper-count type="integer">2512</paper-count>
  <sync-id>CED0005934</sync-id>
  <structure-inchikey>HSRZMOSQMYFZBL-CGKOVJDHSA-N</structure-inchikey>
  <structure-fingerprint>800000000000080000000000000000000002001004000000000001000000000000000000000014000000000080000000000000000000000001000000000080040000200000000020800000000540000001000000000000000000010000000000000000000000000000000000000000000000000000500000000040000400000000000000000080008000000000000000200000400000000000000010000000000000040000000000000000020000000120000008000000000000000000000002000000000000000000000000002010000000080000000000000000000800000000000000000440000002000000400000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>701440008512864081001b708128a0003000140885052000103520408220484c44220050138000010100410800c0000004600224c08c32010026647900a04000c7110c001280042040901050027202000804858851211e3240040462402249040c2801270048020040101601ddb40040208680500101e0043118244002590002504400984ef0820808060250c92c0008391cc81644401f02502c082060c0008000d310100090c0000200096c056d25120ac000038941084010804a100cc08212a00002a40490003301c00684555102800c010010030050000d4002202801030090104810088000201240040151122084005004309042842e1100118052000006</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������(�������(�������h������� 4������� 4��������`������� ����� 4��������`�������`������ 4�������� ����� 4�������� ����� 4��������`�������`������ 4��������`������ 4��������`������ 4��������h��������(�������h��������(������ 4��������`�����������(��� ����������������	�	
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:18Z</structure-indexed-at>
</compound>
