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Palmitelaidic acid

PubChem CID: 5282745

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Compound Synonyms PALMITELAIDIC ACID, 10030-73-6, 9-Hexadecenoic acid, (9E)-, (E)-hexadec-9-enoic acid, 9-HEXADECENOIC ACID, trans-9-hexadecenoic acid, trans-palmitoleic acid, 2091-29-4, 9-trans-hexadecenoic acid, 9E-hexadecenoic acid, hexadec-9-enoic acid, (9E)-Hexadec-9-enoic acid, 9-Hexadecenoic acid, (E)-, t-9-hexadecenoic acid, trans-9-palmitoleic acid, (E)-9-Hexadecenoic acid, UNII-65DJ825A3Z, DTXSID7021603, CHEBI:59265, AI3-36444, 65DJ825A3Z, (9E)-hexadecenoic acid, (E)-9-hexadecenoicacid, C16:1n-7, (9E)-9-Hexadecenoic acid, 9-Hexadecenoic acid, (9Z)-, DTXCID501603, PALMITOLEIC ACID, (E)-, trans-Delta(9)-hexadecenoic acid, Palmitolinoleic acid, t-16:1D9, trans-9-Hexadecenoate, CAS-10030-73-6, cis-.delta.9-Hexadecenoic acid, NSC277452, t-9-Hexadecenoate, 9-trans-Hexadecenoate, (E)-Palmitoleic acid, (E)-9-Hexadecenoate, 9-trans-Hexadecenoic acid, trans-Palmitoleic acid, (9E)-9-Hexadecenoate, 16:1 omega-7, SCHEMBL33311, C16:1 (trans-9) acid, SCHEMBL154754, (9E)-9-Hexadecenoic acid #, CHEMBL3182018, CHEBI:72004, HY-N2341, Tox21_202178, Tox21_302976, LMFA01030057, AKOS015893003, CS-6346, NCGC00249181-01, NCGC00256330-01, NCGC00259727-01, AS-76823, DA-76564, NS00077091, G77798, Q27139858, Q27888066, 680-560-6
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Unsaturated fatty acids
Deep Smiles CCCCCC/C=C/CCCCCCCC=O)O
Heavy Atom Count 18.0
Classyfire Class Fatty acyls
Description Palmitelaidic acid is a trans fatty acid (the trans isomer of palmitoleic acid). Trans fatty acids are known to cause changes in plasma lipids and lipoprotein phenotypes, but the mechanisms involved are unknown. The major dietary sources of trans fatty acids are partly hydrogenated vegetable oils, mainly elaidic acid (t-18:1D9). Additional sources are animal and dairy fats [palmitelaidic acid (t-16:1D9) and t-vaccenic acid (t-18:1D11)] and partly hydrogenated fish oils (very-long-chain trans fatty acids, ie, >C22) (PMID: 9734731). Palmitelaidic acid has been reported as the predominant trans-16:1 isomer in cheeses made with goat and ewe milks (PMID: 11026624). [HMDB]
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 209.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q03181
Iupac Name (E)-hexadec-9-enoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.4
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule False
Molecular Formula C16H30O2
Prediction Swissadme 0.0
Inchi Key SECPZKHBENQXJG-BQYQJAHWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8125
Logs -3.855
Rotatable Bond Count 13.0
State Solid
Logd 2.966
Synonyms (9E)-9-Hexadecenoate, (9E)-9-Hexadecenoic acid, (9e)-Hexadecenoate, (9e)-Hexadecenoic acid, (E)-9-Hexadecenoate, (E)-9-Hexadecenoic acid, (e)-9-Hexadecenoicacid, (E)-Hexadec-9-enoate, (E)-Hexadec-9-enoic acid, 9-trans-Hexadecenoate, 9-trans-Hexadecenoic acid, Palmitelaidic acid, t-16:1D9, t-9-Hexadecenoate, t-9-Hexadecenoic acid, trans-9-Hexadecenoate, trans-9-Hexadecenoic acid, trans-delta(9)-Hexadecenoate, trans-Delta(9)-Hexadecenoic acid, trans-Palmitoleate, trans-Palmitoleic acid, trans-δ(9)-hexadecenoate, trans-δ(9)-hexadecenoic acid, (9E)-Hexadecenoic acid, (9E)-Hexadecenoate, trans-Δ(9)-hexadecenoate, trans-Δ(9)-hexadecenoic acid, Palmitelaidate, Palmitoleic acid, Palmitoleic acid, (Z)-isomer, Palmitoleic acid, sodium salt, (Z)-isomer, C16:1 trans-9, Palmitoleate, Palmitoleic acid, (e)-isomer, Palmitoleic acid, potassium salt, (Z)-isomer, (e)-9-Hexadecenoate, (e)-9-Hexadecenoic acid, (e)-Hexadec-9-enoate, (e)-Hexadec-9-enoic acid, trans-9-Palmitoleate, (e)-9-hexadecenoic acid ((e)-palmitoleic acid), 9-hexadecenoic acid, 9-hexadecenoic-acid
Substituent Name Long-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Moderately soluble
Functional Groups C/C=C/C, CC(=O)O
Compound Name Palmitelaidic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 254.225
Formal Charge 0.0
Monoisotopic Mass 254.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 254.41
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -4.7047668
Inchi InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
Smiles CCCCCC/C=C/CCCCCCCC(=O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Long-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 2. Outgoing r'ship FOUND_IN to/from Acacia Modesta (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.016
  • 3. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267
  • 22. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Elaeis Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 29. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935047
  • 32. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699491
  • 35. Outgoing r'ship FOUND_IN to/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients
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