Showing Compound Card for Tetracosatetraenoic acid (CDB005779)

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Record Information
Version1.0
Created at2020-04-27 16:55:45 UTC
Updated at2021-01-04 18:49:16 UTC
CannabisDB IDCDB005779
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTetracosatetraenoic acid
DescriptionTetracosatetraenoic acid (24:4n-6), also known as 9Z,12Z,15Z,18Z-tetracosatetraenoic acid or C24:4N-6,9,12,15, 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. It is a polyunsaturated fatty acid whose structure contains double bonds at the 6,9,12,15 positions of the 24-carbon straight chain. Tetracosatetraenoic acid (24:4n-6) is a very hydrophobic molecule that is practically insoluble in water. Within humans, tetracosatetraenoic acid (24:4n-6) participates in a number of enzymatic reactions. In particular, tetracosatetraenoic acid (24:4n-6) can be biosynthesized from adrenic acid. In addition, tetracosatetraenoic acid (24:4 n-6) can be converted into tetracosapentaenoic acid (24:5n-6); which is catalyzed by the enzyme fatty acid desaturase 2. In humans, tetracosatetraenoic acid (24:4n-6) is involved in alpha linolenic acid and linoleic acid metabolism. Tetracosatetraenoic acid is one of several acidic compounds found in cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9Z,12Z,15Z,18Z-Tetracosatetraenoic acidChEBI
all-cis-Tetracosa-9,12,15,18-tetraenoic acidChEBI
C24:4N-6,9,12,15ChEBI
Tetracosatetraenoic acidChEBI
9Z,12Z,15Z,18Z-TetracosatetraenoateGenerator
all-cis-Tetracosa-9,12,15,18-tetraenoateGenerator
TetracosatetraenoateGenerator
Tetracosatetraenoate (24:4N-6)Generator
Tetracosatetraenoic acid N-6HMDB
Chemical FormulaC24H40O2
Average Molecular Weight360.57
Monoisotopic Molecular Weight360.3028
IUPAC Name(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
Traditional Name(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C24H40O2/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/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-
InChI KeyMMJZTSLHOIGZPU-DOFZRALJSA-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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.93ALOGPS
logP8.37ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity118.36 m³·mol⁻¹ChemAxon
Polarizability45.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTetracosatetraenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f96-8393000000-149af4332827492e11f9Spectrum
Predicted GC-MSTetracosatetraenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bi-9353000000-1dcd84b325a9911b7e55Spectrum
Predicted GC-MSTetracosatetraenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-07131deb1ac86b2278702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-2439000000-fcab1c47b6ed0fc0ee342017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-9654000000-a821bc81bc04299e07302017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-d3a6d67a918ed4ade4dd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aou-0009000000-ac72667738c7842c5b652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9123000000-d742e875830d0218f2222017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-41581841bea1c6e997362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-1009000000-9bb186b9ad6fe32375c62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9112000000-4de6beb190c2e77997a82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-1109000000-d1600ee9d291ccdc73692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053u-9737000000-72c8d782ac4555936c922021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o3-9500000000-eb550218c5d56daa19482021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0006246
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023858
KNApSAcK IDNot Available
Chemspider ID30776538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2219653
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52921800
PDB IDNot Available
ChEBI ID77526
References
General ReferencesNot Available