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Tridecanoic acid

PubChem CID: 12530

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Compound Synonyms TRIDECANOIC ACID, 638-53-9, n-Tridecanoic acid, Tridecylic acid, n-Tridecoic acid, Tridecanoicacid, NSC 25955, MFCD00002741, CHEBI:45919, Tridecanoic acid anion, C13:0, DTXSID4021684, 19936LIY2V, NSC-25955, NSC-69131, FA 13:0, Tridecanoic acid, >=98%, WLN: QV12, NSC 69131, Tridecylic acid, n-Tridecanoic acid, n-Tridecoic acid, EINECS 211-341-1, NSC 69131, BRN 0508317, Tridecylate, n-Tridecanoate, UNII-19936LIY2V, n-Tridecoate, AI3-04166, EINECS 268-105-6, tridecansäure, dodecylcarboxylic acid, Tridecanoic acid, 98%, (S)-2-Aminotridecanoate, NCIOpen2_003250, SCHEMBL22778, 4-02-00-01117 (Beilstein Handbook Reference), CHEMBL107874, DTXCID301684, SCHEMBL1686771, TRIDECANOIC ACID [FHFI], FEMA NO. 4336, AAA63853, CS-D1510, HY-Y1718, NSC25955, NSC69131, Tox21_200537, BDBM50511038, LMFA01010013, s6113, Tridecanoic acid, analytical standard, AKOS009156483, DB02448, Tridecanoic acid, technical grade, 90%, NCGC00248684-01, NCGC00258091-01, AS-56729, BP-27914, CAS-638-53-9, SY027381, DB-344434, NS00015240, T0412, C17076, EN300-103548, H10745, Q419857, BCE7320D-E579-415F-96F0-658E54E16CF0
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 Branched fatty acids, Unsaturated fatty acids
Deep Smiles CCCCCCCCCCCCC=O)O
Heavy Atom Count 15.0
Classyfire Class Fatty acyls
Description Tridecanoic acid is a short-chain fatty acid. Tridecanoic acid is found in many foods, some of which are nutmeg, muskmelon, black elderberry, and coconut.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 143.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id P49327, Q9UHV8, Q05315, P16233, P11150, P54315, Q9NST1, P07098, Q9Y5X9, P54317, P06858, P23141, O00748, P06276, P14621, P07311, P45381, Q96HD9, Q13510, Q86Z02, P37231, Q9Y2P4, Q5K4L6, P41247, Q6P1M0, Q86U10, Q96AD5, P0C7U2, Q5QJU3, Q9NR71, Q6NT32, Q8TDN7, Q8IY17, Q17RR3, Q6UWW8
Uniprot Id P49327, P39877, Q9BZM2, P47712, P04054, O15496, Q9UHV8, Q9NZK7, Q9BZM1, O60733, Q05315, P14555, Q9UNK4, P16233, P11150, P54315, Q9NST1, P07098, Q9Y5X9, P19835, P54317, P06858, P23141, O00748, P06276, Q9UP65, Q05469, Q9NZ20, P14621, P07311, Q03154, P45381, Q96HD9, Q13510, Q86Z02, P37231, Q9Y2P4, Q5K4L6, P41247, Q6PCB7, Q6P1M0, Q86U10, Q6P1J6, Q96AD5, Q86XP0, Q3MJ16, Q68DD2, Q9NP80, P0C869, P0C7U2, Q5QJU3, Q9NR71, Q6NT32, Q8TDN7, Q8IY17, Q17RR3, Q53FV7, Q6UWW8, Q86WD1, Q6FHZ7, Q9UEF6, Q53EW1, A2RRE8, Q6L9M1, A5PLL0, n.a., Q9NQS5, Q16236, Q03181, P04792
Iupac Name tridecanoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.7
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule False
Molecular Formula C13H26O2
Prediction Swissadme 0.0
Inchi Key SZHOJFHSIKHZHA-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9230769230769232
Logs -3.976
Rotatable Bond Count 11.0
State Solid
Logd 2.837
Synonyms (S)-2-Aminotridecanoate, (S)-2-Aminotridecanoic acid, 2S-Amino-tridecanoate, 2S-Amino-tridecanoic acid, N-tridecanoate, N-tridecanoic acid, N-tridecoate, N-tridecoic acid, TDA, Tridecanoate, Tridecanoic acid, Tridecylate, Tridecylic acid, C13:0, N-TRIDECANOIC ACID, N-Tridecoic acid, N-TRIDECANOate, N-Tridecoate, tri-decanoic, tridecanoic acid, tridecanoicacid
Substituent Name Long-chain 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 Soluble
Functional Groups CC(=O)O
Compound Name Tridecanoic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 214.193
Formal Charge 0.0
Monoisotopic Mass 214.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 214.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.9520637999999995
Inchi InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
Smiles CCCCCCCCCCCCC(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9788185042145
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008
  • 5. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383
  • 9. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248
  • 10. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409
  • 11. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958
  • 12. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455
  • 14. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135
  • 15. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1680
  • 18. Outgoing r'ship FOUND_IN to/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Entada Rheedii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 20. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1883
  • 21. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050305
  • 22. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Hibiscus Cannabinus (Plant) Rel Props:Reference:ISBN:9788185042114
  • 25. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Justicia Adhatoda (Plant) Rel Props:Reference:ISBN:9770972795006
  • 27. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.974077
  • 28. Outgoing r'ship FOUND_IN to/from Leucas Cephalotes (Plant) Rel Props:Reference:ISBN:9788171360536
  • 29. Outgoing r'ship FOUND_IN to/from Litsea Monopetala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700802
  • 30. Outgoing r'ship FOUND_IN to/from Millettia Peguensis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 31. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 32. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006
  • 33. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Nepeta Hindostana (Plant) Rel Props:Reference:ISBN:9788185042138
  • 35. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9788172361150
  • 36. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1773
  • 37. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9770972795006
  • 38. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 43. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k
  • 44. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074
  • 45. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554263
  • 46. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
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