4,7,10,13,16-Docosapentaenoic acid (CHEM041108)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:14:31 UTC
Update Date2016-11-09 01:22:24 UTC
Accession NumberCHEM041108
Identification
Common Name4,7,10,13,16-Docosapentaenoic acid
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4,7,10,13,16-DocosapentaenoateGenerator
Docosa-4,7,10,13,16-pentaenoic acid 5-(14)C-labeled CPD, (all-Z)-isomerMeSH
Osbond acidMeSH
7,10,13,16,19-Docosapentaenoic acid, lithium salt, (all-Z)-isomerMeSH
7,10,13,16,19-Docosapentaenoic acidMeSH
Docosapentaenoic acid, (all Z)-isomerMeSH
7,10,13,16,19-Docosapentaenoic acid, (all-Z)-isomerMeSH
Clupanodonic acidMeSH
cis-7,10,13,16,19-Docosapentaenoic acidMeSH
Docosapentaenoic acid (C22:5 N3)MeSH
Docosapentaenoic acid (C22:5 N6)MeSH
Docosapentaenoic acidMeSH
7,10,13,16,19-Docosapentaenoic acid, lithium saltMeSH
Docosa-4,7,10,13,16-pentaenoic acid, (all-Z)-isomerMeSH
(all-Z)-7, 10, 13, 16, 19-Docosapentaenoic acidMeSH
Docosa-4,7,10,13,16-pentaenoic acidMeSH
7,10,13,16,19-Docosapentaenoic acid, (Z,Z,Z,Z,e)-isomerMeSH
4,7,10,13,16-Docosapentaenoic acidMeSH
Chemical FormulaC22H34O2
Average Molecular Mass330.512 g/mol
Monoisotopic Mass330.256 g/mol
CAS Registry Number25182-74-5
IUPAC Name(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
Traditional Name(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
SMILES[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(O)=O
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/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6+,10-9+,13-12+,16-15+,19-18+
InChI KeyAVKOENOBFIYBSA-GUTOPQIJSA-N
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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP7.18ALOGPS
logP7.11ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity110.27 m³·mol⁻¹ChemAxon
Polarizability40.62 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0039000000-92ed61a36adfd10a5233Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l9-3492000000-1715a1392c836931887cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-7960000000-4827ce1af38f3c90bf0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-4d8832b1fd953fd8ec08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ti-1039000000-f6df0e4a8ec7c01d9955Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9140000000-8192a4ad85e4df29c777Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5282848
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available