Record Information
Version1.0
Creation date2011-09-21 00:19:23 UTC
Update date2019-11-27 17:42:53 UTC
Primary IDFDB022774
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDocosapentaenoic acid
Descriptionfatty acids, Unsaturated Docosapentaenoic acid is fatty acid found in fish oils. It is a minor constituent of the total serum unsaturated fatty acids in humans. [HMDB]
CAS Number25448-00-4
Structure
Thumb
Synonyms
SynonymSource
22:5(4Z,7Z,10Z,13Z,16Z)ChEBI
4Z,7Z,10Z,13Z,16Z-DocosapentaenoateGenerator
4Z,7Z,10Z,13Z,16Z-Docosapentaenoic acidChEBI
all-cis-Docosa-4,7,10,13,16-pentaenoateGenerator
all-cis-Docosa-4,7,10,13,16-pentaenoic acidChEBI
C22:5N-6,9,12,15,18ChEBI
Docosa-4,7,10,13,16-pentaenoic acidHMDB
Docosapentaenoate (22N-6)Generator
Docosapentaenoic acid (22n-6)hmdb
Predicted Properties
PropertyValueSource
Water Solubility4.2e-05 g/LALOGPS
logP7.8ALOGPS
logP7.47ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity110.25 m³·mol⁻¹ChemAxon
Polarizability43.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H34O2
IUPAC namedocosa-2,4,6,8,10-pentaenoic acid
InChI IdentifierInChI=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/h12-21H,2-11H2,1H3,(H,23,24)
InChI KeyYEKFYCQGYMVFKR-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC=CC=CC=CC=CC=CC(O)=O
Average Molecular Weight330.5042
Monoisotopic Molecular Weight330.255880332
Classification
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID4945614
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6441454
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01976
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDocosapentaenoic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Alpha Linolenic Acid and Linoleic Acid MetabolismSMP00018 map00592
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference