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Farnesal

PubChem CID: 5280598

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Compound Synonyms Farnesal, 19317-11-4, 502-67-0, (2E,6E)-Farnesal, (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal, E,E-Farnesal, trans-farnesal, trans,trans-Farnesal, 2-trans,6-trans-Farnesal, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienal, trans,trans-2,6-Farnesal, 3,7,11-trimethyl-2,6,10-dodecatrienal, 3,7,11-trimethyldodeca-2,6,10-trienal, 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, Farnesal, (2E,6E)-, (2-trans,6-trans)-farnesal, (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal, 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (E,E)-, (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal, CHEBI:15894, G4E58106EW, 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2E,6E)-, 3,7,11-Trimethyl-dodeca-2,6,10-trienal, Farnesal (Mixture of Isomers, Technical Grade), (e,e)-farnesal, UNII-G4E58106EW, UNII-R265G157TQ, farnesal, pract., EINECS 242-957-9, FARNESOL_met006, AI3-32959, 2-trans-6-trans-farnesal, CHEMBL3120646, CHEBI:24012, DTXSID60880981, R265G157TQ, MFCD00038089, AKOS024263035, Farnesal (Mixture of Isomers pound(c), LMPR0103010012, FEMA NO. 4019, (2E,6E)-, C03461, G86061, (2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienal, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienaldehyde, Q27098285, (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-al, (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Farnesane sesquiterpenoids
Deep Smiles O=C/C=C/CC/C=C/CCC=CC)C)))))C)))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Description Farnesal, also known as (2e,6e)-3,7,11-trimethyl-2,6,10-dodecatrienal or 2-trans,6-trans-farnesal, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, farnesal is considered to be an isoprenoid lipid molecule. Farnesal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Farnesal is a floral and minty tasting compound and can be found in a number of food items such as bamboo shoots, dandelion, italian sweet red pepper, and chicory roots, which makes farnesal a potential biomarker for the consumption of these food products.
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 289.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q9UHG3
Iupac Name (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.9
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24O
Prediction Swissadme 0.0
Inchi Key YHRUHBBTQZKMEX-YFVJMOTDSA-N
Silicos It Class Soluble
Fcsp3 0.5333333333333333
Rotatable Bond Count 7.0
Synonyms (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal, (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal, (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal, (2E,6E)-Farnesal, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienal, 2-trans,6-trans-Farnesal, 2-TRANS6-TRANS-FARNESAL, 2-transS6-trans-farnesal, 2,6-trans-trans-Farnesal, 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2E,6E)-, 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (E,E)-, 2,6,10-Farnesatrien-1-al, 3,7,11-Trimethyl-2,6,10-dodecatrienal, 3,7,11-trimethyl-2,6,10-dodecatrienal (farnesal), 3,7,11-trimethyldodeca-2,6,10-trienal, E,E-Farnesal, Farnesal, Farnesal (e,e), Farnesal, trans,trans-, Farnesyl aldehyde, Trans-farnesal, Trans, trans-farnesal, trans,trans-2,6-Farnesal, trans,trans-Farnesal, (2-trans,6-trans)-3,7,11-Trimethyldodeca-2,6,10-trienal, (e,e)-3,7,11-Trimethyl-2,6,10-dodecatrienal, e,e-Farnesal, trans-Farnesal, (2e,6e)-farnesal, e-e-farnesal, farnesal, farnesal,(2e,6e)
Esol Class Soluble
Functional Groups C/C(C)=C/C=O, C/C=C(/C)C, CC=C(C)C
Compound Name Farnesal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 220.183
Formal Charge 0.0
Monoisotopic Mass 220.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 220.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.8249071999999997
Inchi InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
Smiles CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895153
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700866
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1512533
  • 13. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
  • 14. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1527
  • 15. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Madhuca Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1667879
  • 18. Outgoing r'ship FOUND_IN to/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108
  • 21. Outgoing r'ship FOUND_IN to/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504
  • 25. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862077
  • 26. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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