<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4513</id>
  <title>T3D4459</title>
  <common-name>Butyrylcarnitine</common-name>
  <description>Butyrylcarnitine is elevated in patients with acyl-coa dehydrogenase, short-chain (SCAD) deficiencyin; in infants with acute acidosis and generalized muscle weakness; and in middle-aged patients with chronic myopathy localized in muscle. (OMIM 201470).</description>
  <cas>25576-40-3</cas>
  <pubchem-id>439829</pubchem-id>
  <chemical-formula>C11H21NO4</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">2014-08-29T06:51:29Z</created-at>
  <updated-at type="dateTime">2026-04-06T12:54:43Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C02862</kegg-compound-id>
  <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>CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</moldb-smiles>
  <moldb-formula>C11H21NO4</moldb-formula>
  <moldb-inchi>InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3</moldb-inchi>
  <moldb-inchikey>QWYFHHGCZUCMBN-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">231.2887</moldb-average-mass>
  <moldb-mono-mass type="decimal">231.147058165</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB02013</hmdb-id>
  <chembl-id>CHEMBL2074693</chembl-id>
  <chemspider-id>388877</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>Lozano Pedro; Daz Mirta; de Diego Teresa; Iborra Jose L  Ester synthesis from trimethylammonium alcohols in dry organic media catalyzed by immobilized Candida antarctica lipase B.    Biotechnology and bioengineering  (2003),  82(3),  352-8.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003419</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00124845</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>66.43</moldb-polar-surface-area>
  <moldb-refractivity>81.8647</moldb-refractivity>
  <moldb-polarizability>24.796522551548037</moldb-polarizability>
  <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.26892391250365</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-7.057078620656008</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-2.10</moldb-alogps-logp>
  <moldb-alogps-logs>-3.74</moldb-alogps-logs>
  <moldb-alogps-solubility>5.23e-02 g/l</moldb-alogps-solubility>
</compound>
