<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4654</id>
  <title>T3D4600</title>
  <common-name>Pentadecanoic acid</common-name>
  <description>Pentadecanoic acid is a fatty acid of exogenous (primarily ruminant) origin. Many 'odd' length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Pentadecanoic acid constitutes 1.05% of milk fat and 0.43% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (A3688, A3689).</description>
  <cas>1002-84-2</cas>
  <pubchem-id>13849</pubchem-id>
  <chemical-formula>C15H30O2</chemical-formula>
  <weight>242.4</weight>
  <appearance>White powder.</appearance>
  <melting-point>52.3 °C</melting-point>
  <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">2014-09-05T17:12:30Z</created-at>
  <updated-at type="dateTime">2026-04-16T20:46:54Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C16537</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>42504</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id>F15</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCCCCCCCCCC(O)=O</moldb-smiles>
  <moldb-formula>C15H30O2</moldb-formula>
  <moldb-inchi>InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)</moldb-inchi>
  <moldb-inchikey>WQEPLUUGTLDZJY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">242.3975</moldb-average-mass>
  <moldb-mono-mass type="decimal">242.224580204</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB00826</hmdb-id>
  <chembl-id>CHEMBL460025</chembl-id>
  <chemspider-id>13249</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>CHEM003560</chemdb-id>
  <dsstox-id>DTXSID2021652</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00015703</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>72.48259999999999</moldb-refractivity>
  <moldb-polarizability>32.231033831473866</moldb-polarizability>
  <moldb-rotatable-bond-count>13</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>6.65</moldb-alogps-logp>
  <moldb-alogps-logs>-5.86</moldb-alogps-logs>
  <moldb-alogps-solubility>3.34e-04 g/l</moldb-alogps-solubility>
</compound>
