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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:42 UTC
Update Date2022-03-07 02:52:17 UTC
HMDB IDHMDB0029799
Secondary Accession Numbers
  • HMDB29799
Metabolite Identification
Common Name(E)-2-Tetracosenoic acid
Description(E)-2-Tetracosenoic acid, also known as (e)-2-tetracosenoate, 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 (E)-2-Tetracosenoic acid.
Structure
Data?1582753466
Synonyms
ValueSource
(e)-2-TetracosenoateGenerator
Tetracosenoic acidHMDB
Tetracosenoic acid, (Z)-isomerHMDB
(2E)-Tetracos-2-enoateHMDB
Chemical FormulaC24H46O2
Average Molecular Weight366.6208
Monoisotopic Molecular Weight366.349780716
IUPAC Name(2E)-tetracos-2-enoic acid
Traditional Name(2E)-tetracos-2-enoic acid
CAS Registry Number33228-63-6
SMILES
CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C24H46O2/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/h22-23H,2-21H2,1H3,(H,25,26)/b23-22+
InChI KeyULNRTPCFRBIMKL-GHVJWSGMSA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.7e-05 g/LALOGPS
logP9.63ALOGPS
logP9.81ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity114.98 m³·mol⁻¹ChemAxon
Polarizability50.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+200.89931661259
DarkChem[M-H]-201.2831661259
DeepCCS[M+H]+195.88730932474
DeepCCS[M-H]-192.96630932474
DeepCCS[M-2H]-227.59830932474
DeepCCS[M+Na]+203.88830932474
AllCCS[M+H]+208.632859911
AllCCS[M+H-H2O]+206.332859911
AllCCS[M+NH4]+210.832859911
AllCCS[M+Na]+211.432859911
AllCCS[M-H]-199.032859911
AllCCS[M+Na-2H]-201.532859911
AllCCS[M+HCOO]-204.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-Tetracosenoic acidCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O4219.2Standard polar33892256
(E)-2-Tetracosenoic acidCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O2755.8Standard non polar33892256
(E)-2-Tetracosenoic acidCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O2799.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-2-Tetracosenoic acid,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O[Si](C)(C)C2909.2Semi standard non polar33892256
(E)-2-Tetracosenoic acid,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O[Si](C)(C)C(C)(C)C3153.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Tetracosenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06xy-4960000000-167b119a68695af3f9f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Tetracosenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8891300000-88b8b774f5652ee5809c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Tetracosenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Positive-QTOFsplash10-014j-0009000000-937f9f2d27ea6d9070e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Positive-QTOFsplash10-0a4i-2339000000-aef658afef98605acf482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Positive-QTOFsplash10-0a4l-5983000000-80ff5f9d8a71adaf15112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Negative-QTOFsplash10-014i-0009000000-a0dd97e6a96951980ac92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Negative-QTOFsplash10-01b9-0009000000-cc00696c7f6bf7ef59eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Negative-QTOFsplash10-05mo-9225000000-e7051049193dd940709e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Positive-QTOFsplash10-014j-1019000000-7feb71230c6c90ca83b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Positive-QTOFsplash10-0apj-8179000000-da2d23dd0d8069c9bb212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-d8c516e7b1cbfd29d0ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Negative-QTOFsplash10-014i-0009000000-72d87a7e5799147ac92d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Negative-QTOFsplash10-014j-1009000000-044668aef08aacebc3552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Negative-QTOFsplash10-00kf-9124000000-1c6c147b1bf092dfd73e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001007
KNApSAcK IDNot Available
Chemspider ID4944547
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440260
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.