<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4508</id>
  <title>T3D4454</title>
  <common-name>Phytanic acid</common-name>
  <description>Phytanic acid is a 20-carbon branched chain fatty acid, Phytanic acid is present in animal (primarily herbivores or omnivores) tissues where it may be derived from the chlorophyll in consumed plant material. Phytanic acid derives from the corresponding alcohol, phytol, and is ultimately oxidized into pristanic acid. In phytanic acid storage disease (Refsum disease) this lipid may comprise as much as 30% of the total fatty acids in plasma. These high levels in Refsum disease (a neurological disorder) are due to a phytanic acid alpha-hydroxylase deficiency.</description>
  <cas>14721-66-5</cas>
  <pubchem-id>26840</pubchem-id>
  <chemical-formula>C20H40O2</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">2014-08-29T06:51:24Z</created-at>
  <updated-at type="dateTime">2026-04-05T15:28:05Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Phytanic acid</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01607</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>16285</chebi-id>
  <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>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</moldb-smiles>
  <moldb-formula>C20H40O2</moldb-formula>
  <moldb-inchi>InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)</moldb-inchi>
  <moldb-inchikey>RLCKHJSFHOZMDR-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">312.5304</moldb-average-mass>
  <moldb-mono-mass type="decimal">312.302830524</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB00801</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>25001</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>Karrer, P.; Epprecht, A.; Konig, Hans.  General method of preparation for 2-methyl-3-alkylnaphthoquinones. Constitution and vitamin K activity.    Helvetica Chimica Acta  (1940),  23  272-83.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003414</chemdb-id>
  <dsstox-id>DTXSID80864526</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075527</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>95.27799999999998</moldb-refractivity>
  <moldb-polarizability>41.09002581606026</moldb-polarizability>
  <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>5.040832283720321</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>7.28</moldb-alogps-logp>
  <moldb-alogps-logs>-6.58</moldb-alogps-logs>
  <moldb-alogps-solubility>8.17e-05 g/l</moldb-alogps-solubility>
</compound>
