Tetracosapentaenoic acid (24:5n-6) (CHEM036074)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:13:29 UTC
Update Date2016-11-09 01:21:25 UTC
Accession NumberCHEM036074
Identification
Common NameTetracosapentaenoic acid (24:5n-6)
ClassSmall Molecule
DescriptionA very long-chain omega-6 fatty acid that is tetracosanoic acid having five double bonds located at positions 6, 9, 12, 15 and 18 (the 6Z,9Z,12Z,15Z,18Z-isomer).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6Z,9Z,12Z,15Z,18Z-Tetracosapentaenoic acidChEBI
all-cis-Tetracosa-6,9,12,15,18-pentaenoic acidChEBI
C24:5N-6,9,12,15,18ChEBI
6Z,9Z,12Z,15Z,18Z-TetracosapentaenoateGenerator
all-cis-Tetracosa-6,9,12,15,18-pentaenoateGenerator
Tetracosapentaenoate (24:5N-6)Generator
(6Z,9Z,12Z,15Z,18Z)-TetracosapentaenoateHMDB
(6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoic acidHMDB
6,9,12,15,18-all-cis-TetracosapentaenoateHMDB
6,9,12,15,18-all-cis-Tetracosapentaenoic acidHMDB
Chemical FormulaC24H38O2
Average Molecular Mass358.557 g/mol
Monoisotopic Mass358.287 g/mol
CAS Registry NumberNot Available
IUPAC Name(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoic acid
Traditional Name(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoic acid
SMILESCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
InChI IdentifierInChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-,19-18-
InChI KeyVENRYLMOFDSSDJ-WMPRHZDHSA-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 Solubility5.2e-05 g/LALOGPS
logP7.62ALOGPS
logP8ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity119.47 m³·mol⁻¹ChemAxon
Polarizability44.29 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-7293000000-94abd486d4cbccc52445Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9343000000-882dd8f6d3cb63ef2ad4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0019000000-bfc8b7b9aea2684331baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2469000000-bd0704e784540104d290Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ow-8972000000-c6fd1ca604710f559490Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-9983909c1bd7f6f6f639Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-0009000000-c2056d0a4e751f58cdacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9122000000-630d23a74824a359d149Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1119000000-0453f03cc59a6a2f1c7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059x-9558000000-745ba86774e349f7289cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-9600000000-e00663f2e7fb3d7da1bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-d0130aa56928ec01bd25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1009000000-e5f76f3b28f92f02c106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9032000000-2839d3ad7c23a054e868Spectrum
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 IDHMDB0006322
FooDB IDFDB023889
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776541
ChEBI ID77527
PubChem Compound ID14505435
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189