<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4665</id>
  <title>T3D4611</title>
  <common-name>Nonacosanoic acid</common-name>
  <description>Nonacosanoic acid is a normal human fatty acid found in many tissues as constituents of cceramides (the major component of the stratum corneum) (A3752), in lipids in normal brain white matter (A3751), and the sebaceous follicle (A3745).</description>
  <cas>4250-38-8</cas>
  <pubchem-id>20245</pubchem-id>
  <chemical-formula>C29H58O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <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">2014-09-05T17:13:48Z</created-at>
  <updated-at type="dateTime">2026-04-04T01:24:47Z</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>CPD-8510</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>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</moldb-smiles>
  <moldb-formula>C29H58O2</moldb-formula>
  <moldb-inchi>InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)</moldb-inchi>
  <moldb-inchikey>IHEJEKZAKSNRLY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">438.7696</moldb-average-mass>
  <moldb-mono-mass type="decimal">438.4436811</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB02230</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>19071</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>Buchta, Emil; Huhn, Christian.  Synthesis of long-chain carboxylic acids using vinyl carbalkoxy-alkyl ketones. VI. Arachic acid and nonacosanoic acid.    Justus Liebigs Annalen der Chemie  (1965),  687  161-0.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003571</chemdb-id>
  <dsstox-id>DTXSID60195284</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00031193</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>136.8966</moldb-refractivity>
  <moldb-polarizability>62.27113295725526</moldb-polarizability>
  <moldb-rotatable-bond-count>27</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.952019655228562</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>10.21</moldb-alogps-logp>
  <moldb-alogps-logs>-7.49</moldb-alogps-logs>
  <moldb-alogps-solubility>1.43e-05 g/l</moldb-alogps-solubility>
</compound>
