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Showing Compound Tetracosapentaenoic acid (24:5n-3) (FDB023890)

Record Information
Version1.0
Creation date2011-09-21 00:36:22 UTC
Update date2019-11-26 03:21:10 UTC
Primary IDFDB023890
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetracosapentaenoic acid (24:5n-3)
DescriptionTetracosapentaenoic acid (24:5n-3), also known as 24:5 (N-3) or 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoate, 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. Based on a literature review a small amount of articles have been published on Tetracosapentaenoic acid (24:5n-3).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.6e-05 g/LALOGPS
logP7.59ALOGPS
logP8ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity119.47 m³·mol⁻¹ChemAxon
Polarizability44.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H38O2
IUPAC name(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoic acid
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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChI KeyNPTIBOCVSPURCS-JLNKQSITSA-N
Isomeric SMILESCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Average Molecular Weight358.5573
Monoisotopic Molecular Weight358.28718046
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTetracosapentaenoic acid (24:5n-3), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0573-4291000000-6ea1ffbff016c500f881Spectrum
Predicted GC-MSTetracosapentaenoic acid (24:5n-3), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bi-8592200000-44739218ec66d2cd0c9eSpectrum
Predicted GC-MSTetracosapentaenoic acid (24:5n-3), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-4db308c9cea35a6a71452017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dm-4449000000-f4b29814b97a0684aa6b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p5-9772000000-4427f74dace33638a7c12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-9983909c1bd7f6f6f6392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-0009000000-68af15c6bf0d9194cf352017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9122000000-d4f99830ed97426002da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1219000000-7b5894b3e76c4df8a6b72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-7935000000-24270d7686c4efb93ee92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9700000000-31fdde5bd12aea13cb7d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-d0130aa56928ec01bd252021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1009000000-a678f269cce71f692f492021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9112000000-dedeae256c4d74390dfb2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30776540
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID52921801
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06323
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2219655
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference