<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4663</id>
  <title>T3D4609</title>
  <common-name>Heptacosanoic acid</common-name>
  <description>Heptacosanoic acid is a fatty acid found in follicular casts (the abnormal impactation of a sebaceous follicle) implicated as the preclinical lesion of acne vulgaris. (A3745). Heptacosanoic acid is one of the fatty acids found that contribute to a significant increase in the microviscosity of erythrocyte membranes in patients affected with adrenoleukodystrophy (ALD) and adrenomyeloneuropathy (AMN). (A3746). Heptacosanoic acid has been found in the adrenal cortex and brain, in adrenoleukodystrophy and Zellweger syndrome in humans. (A3747). Heptacosanoic acid has been found in blood and tissues of patients with different genetic peroxisomal disorder (Refsum's disease, X-linked adrenoleukodystrophy, neonatal adrenoleukodystrophy or Zellweger syndrome). (A3748).</description>
  <cas>7138-40-1</cas>
  <pubchem-id>23524</pubchem-id>
  <chemical-formula>C27H54O2</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">2014-09-05T17:13:31Z</created-at>
  <updated-at type="dateTime">2026-04-04T19:26:52Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>78710</chebi-id>
  <biocyc-id>CPD-7829</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>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</moldb-smiles>
  <moldb-formula>C27H54O2</moldb-formula>
  <moldb-inchi>InChI=1S/C27H54O2/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/h2-26H2,1H3,(H,28,29)</moldb-inchi>
  <moldb-inchikey>VXZBFBRLRNDJCS-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">410.7165</moldb-average-mass>
  <moldb-mono-mass type="decimal">410.412380972</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB02063</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>21994</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>CHEM003569</chemdb-id>
  <dsstox-id>DTXSID5075070</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00043169</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>127.69459999999998</moldb-refractivity>
  <moldb-polarizability>58.005295074211155</moldb-polarizability>
  <moldb-rotatable-bond-count>25</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>9.98</moldb-alogps-logp>
  <moldb-alogps-logs>-7.39</moldb-alogps-logs>
  <moldb-alogps-solubility>1.69e-05 g/l</moldb-alogps-solubility>
</compound>
