all-cis-7,10,13,16,19-docosapentaenoate (CHEM042116)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:51:31 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042116
Identification
Common Nameall-cis-7,10,13,16,19-docosapentaenoate
ClassSmall Molecule
DescriptionA polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
all-cis-Docosa-7,10,13,16,19-pentaenoateChEBI
C22:5(Omega-3)(1-)ChEBI
all-cis-Docosa-7,10,13,16,19-pentaenoic acidGenerator
all-cis-7,10,13,16,19-Docosapentaenoic acidGenerator
(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoic acidGenerator
Docosapentaenoic acidMeSH
4,7,10,13,16-Docosapentaenoic acidMeSH
Docosapentaenoic acid, (all Z)-isomerMeSH
Docosa-4,7,10,13,16-pentaenoic acid 5-(14)C-labeled CPD, (all-Z)-isomerMeSH
Docosa-4,7,10,13,16-pentaenoic acidMeSH
Docosa-4,7,10,13,16-pentaenoic acid, (all-Z)-isomerMeSH
7,10,13,16,19-Docosapentaenoic acid, (all-Z)-isomerMeSH
Docosapentaenoic acid (C22:5 N3)MeSH
7,10,13,16,19-Docosapentaenoic acid, lithium saltMeSH
cis-7,10,13,16,19-Docosapentaenoic acidMeSH
Docosapentaenoic acid (C22:5 N6)MeSH
7,10,13,16,19-Docosapentaenoic acid, lithium salt, (all-Z)-isomerMeSH
7,10,13,16,19-Docosapentaenoic acidMeSH
7,10,13,16,19-Docosapentaenoic acid, (Z,Z,Z,Z,e)-isomerMeSH
(all-Z)-7, 10, 13, 16, 19-Docosapentaenoic acidMeSH
Osbond acidMeSH
Chemical FormulaC22H33O2
Average Molecular Mass329.505 g/mol
Monoisotopic Mass329.249 g/mol
CAS Registry NumberNot Available
IUPAC Name(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
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 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/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-JLNKQSITSA-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 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 Solubility7.4e-05 g/LALOGPS
logP6.98ALOGPS
logP7.11ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)4.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity121.11 m³·mol⁻¹ChemAxon
Polarizability40.01 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, Negativesplash10-004i-0039000000-a84ffb50b10dfddbb67eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-0059000000-9a92f569e74a0d9f1224Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ar-3391000000-25447e6ff95740d2095dSpectrum
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 IDFDB030660
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 ID77224
PubChem Compound ID40846589
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available