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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:26:29 UTC
Update Date2021-09-24 08:26:29 UTC
HMDB IDHMDB0304261
Secondary Accession NumbersNone
Metabolite Identification
Common Nameall-cis-7,10,13,16,19-docosapentaenoate
DescriptionAll-cis-7,10,13,16,19-docosapentaenoate, also known as N-3 docosapentaenoic acid or c22:5(omega-3)(1-), is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. All-cis-7,10,13,16,19-docosapentaenoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). All-cis-7,10,13,16,19-docosapentaenoate can be found in a number of food items such as grapefruit/pummelo hybrid, chia, capers, and muscadine grape, which makes all-cis-7,10,13,16,19-docosapentaenoate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
all-cis-7,10,13,16,19-Docosapentaenoic acidGenerator
(7Z,10Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acidHMDB
Chemical FormulaC22H33O2
Average Molecular Weight329.505
Monoisotopic Molecular Weight329.248603883
IUPAC Name(7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC([O-])=O
InChI Identifier
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9?,13-12-,16-15-
InChI KeyYUFFSWGQGVEMMI-AVVVFXBPSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available