<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:30:50 UTC</creation_date>
  <update_date>2026-04-17 19:12:18 UTC</update_date>
  <accession/>
  <common_name>VITAMIN A PALMITATE</common_name>
  <class>SmallMolecule</class>
  <description>VITAMIN A PALMITATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 524.86 g/mol, VITAMIN A PALMITATE is a heavy molecule. Its chemical formula is C36H60O2. In biological contexts, the compound acts as an antioxidant (PMC8698762). Industrial applications for VITAMIN A PALMITATE include its use as a dye, a softener and conditioner, and as a nutrient and flavouring (PMC8698762).

The compound is found in or released from 14 recorded sources. Within electrical and electronic equipment, it is associated with amplifiers, antennas, magnets, adjustable resistors, cores yokes or armatures, and one additional source. It is also found in household cleaning and consumer products, specifically soap dispensers, other smoking requisites, pipe accessories, and non electric simulated smoking devices. Additionally, it is recorded in building and construction materials such as floors, in drinking water and water supply, and in food, food processing and cookware, including the treatment of hops and agglomerated sugar products. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate</synonym>
    <synonym>all-trans-retinyl palmitate</synonym>
    <synonym>Retinol palmitate</synonym>
    <synonym>Retinol, hexadecanoate</synonym>
    <synonym>Retinyl palmitate</synonym>
  </synonyms>
  <chemical_formula>C36H60O2</chemical_formula>
  <average_molecular_weight>524.8604</average_molecular_weight>
  <monisotopic_moleculate_weight>524.459331164</monisotopic_moleculate_weight>
  <iupac_name>(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate</iupac_name>
  <traditional_iupac>vitamin a palmitate</traditional_iupac>
  <cas_registry_number>79-81-2</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles>
  <inchi>InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+</inchi>
  <inchikey>VYGQUTWHTHXGQB-FFHKNEKCSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <direct_parent>Wax monoesters</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Diterpenoids</alternative_parent>
      <alternative_parent>Fatty alcohol esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Retinoids</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Diterpenoid</substituent>
      <substituent>Fatty alcohol ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Retinoid skeleton</substituent>
      <substituent>Wax monoester skeleton</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Retinoids</descriptor>
      <descriptor>Retinoids</descriptor>
      <descriptor>retinyl palmitate</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Retinol Metabolism</name>
      <smpdb_id>SMP0000074</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Vitamin A Deficiency</name>
      <smpdb_id>SMP0000336</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Vitamin A Deficiency</name>
      <smpdb_id>SMP0125788</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>10.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.81</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.07e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>11.62</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>524.8604</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>524.459331164</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C36H60O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VYGQUTWHTHXGQB-FFHKNEKCSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>171.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>70.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7221b98990&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>5280531</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4444162</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
