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Jasmonic Acid

PubChem CID: 5281166

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Compound Synonyms Jasmonic acid, 6894-38-8, (-)-Jasmonic acid, Jasmonate, trans-Jasmonic Acid, 77026-92-7, (+/-)-Jasmonic acid, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, (3R,7R)-Jasmonic acid, UNII-6RI5N05OWW, 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid, 6RI5N05OWW, CHEBI:18292, {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid, trans-Jasmonic Acid (1 g/ 10 mL Ethanol), (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid, JASMONIC ACID [MI], CHEMBL449572, DTXSID4037665, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, (1R,2R)-, {(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid, TNP00291, 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate, (-)-jasmonate, 3-Oxo-2R-(2Z)2-penten-1R-ylcyclopentaneacetic acid, (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid, (1r,2r)-3-oxo-2-(2z)-2-pentenyl-cyclopentaneacetic acid, ()-Jasmonic acid, (1R,2R)-3-OXO-2-(2Z)-2-PENTENYLCYCLOPENTANEACETIC ACID, (1R,2R)-3-OXO-2-(Z)-PENT-2-ENYLCYCLOPENTYLACETIC ACID, ((1R,2R)-3-oxo-2-((Z)pent-2-enyl)cyclopent-2-enyl)acetate, {(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetate, 2-((1R,2R)-3-oxo-2-((Z)-pent-2-enyl)cyclopentyl)acetate, ((1R,2R)-3-oxo-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid, ((1R,2R)-3-Oxo-2-((Z)pent-2-enyl)cyclopent-2-enyl)acetic acid, 2-((1R,2R)-3-oxo-2-((Z)-pent-2-enyl)cyclopentyl)acetic acid, 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetic acid, (1R-(1alpha,2beta(Z)))-3-oxo-2-(2-Pentenyl)-cyclopentaneacetic acid, [1R-[1alpha,2beta(Z)]]-3-oxo-2-(2-Pentenyl)-cyclopentaneacetic acid, ()Jasmonic acid, trans-JasmonicAcid, JA, 7-Epi-jasmonic acid, ( inverted exclamation markA)-Jasmonic acid, (1R,2R)-Jasmonic acid, bmse000525, SCHEMBL114054, (3R,7R)(-)-Jasmonic acid, 2-((1S,2S)-3-Oxo -2-((Z)-pent-2-en-1-yl)cyclopentyl)acetic acid, DTXCID2017665, (3R,7R)-(?)-Jasmonic acid, (1R,2R)-3-Oxo-2-(2Z)-2-penten-1-ylcyclopentaneacetic acid, 2-[(1R,2R)-2-((2Z)pent-2-enyl)-3-oxocyclopentyl]acetic acid, CMC_7387, BDBM50396691, CMC_13965, LMFA02020001, AKOS027323977, HY-122464A, 3Oxo2(2pentenyl)cyclopentaneacetic acid, NCGC00017349-01, NCGC00017349-02, NCGC00142527-01, DA-48598, CS-0135945, C08491, (1S,2S)3Oxo2(2'cispentenyl)cyclopentan1acetate, (1R,2R)3Oxo2(2Z)2pentenylcyclopentaneacetic acid, Q415311, (1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetate, 3-oxo-2R-(2Z)2-penten-1R-yl-cyclopentaneacetic acid, (1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetate, (Z)-trans-3-oxo-2-(2-Pentenyl)-cyclopentaneacetic acid, Cyclopentaneacetic acid, 3oxo2(2Z)2pentenyl, (1R,2R), E9BF63E8-55FE-4051-AE00-04B002D8CE1F, (Z)-2-(2-(but-2-en-1-yl)-4-oxocyclopentyl)-acetic acid, ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid, (-)-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, (Z)-trans- (8CI), cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-pentenyl]-, (1R,2R)-, 2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, [1R-[1alpha,2beta(Z)]]-, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, (1R,2R)- (9CI), Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-penten-1-yl]-, (1R,2R)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC1
Np Classifier Class Jasmonic acids
Deep Smiles CC/C=CC[C@@H][C@H]CCC5=O))))CC=O)O
Heavy Atom Count 15.0
Classyfire Class Fatty acyls
Description Esters are present in Jasminum grandiflorum (royal jasmine) and are responsible for its odour [DFC] Jasmonic acid (JA) is a member of the jasmonate class of plant hormones. It is biosynthesized from linolenic acid by the octadecanoid pathway. [Wikipedia]. Jasmonic acid is found in many foods, some of which are soy bean, jerusalem artichoke, common wheat, and japanese pumpkin.
Scaffold Graph Node Level OC1CCCC1
Classyfire Subclass Lineolic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 268.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P42330, Q04828, P17516, P52895
Iupac Name 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT3504, NPT3505, NPT3506, NPT3507
Xlogp 1.6
Superclass Lipids and lipid-like molecules
Subclass Lineolic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C12H18O3
Scaffold Graph Node Bond Level O=C1CCCC1
Prediction Swissadme 1.0
Inchi Key ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -4.59
Rotatable Bond Count 5.0
Logd 1.393
Synonyms (-)-Jasmonic acid, (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid, (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, 9CI, 8CI, 3-Oxo-2-(2Z-pentenyl)cyclotentylacetic acid, Jasmonic acid, (1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetic acid, (1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetic acid, 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate, Jasmonate, {(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid, (-)-Jasmonate, (1R,2R)-3-oxo-2-(2Z)-2-Penten-ylcyclopentanacetate, (1R,2R)-3-oxo-2-(Pent-2Z-enyl)-cyclopentaneacetate, 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetic acid, {(1R,2R)-3-oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetate, 7-Epi-jasmonic acid, (Z)-trans-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acid, [1R-[1alpha,2beta(Z)]]-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acid, [1R-[1α,2β(Z)]]-3-Oxo-2-(2-pentenyl)-cyclopentaneacetic acid, (1R,2R)-3-Oxo-2-(2Z)-2-pentenyl-cyclopentaneacetic acid, (1R,2R)-3-Oxo-2-(2Z)-2-penten-1-ylcyclopentaneacetic acid, (1R,2R)-Jasmonic acid, (3R,7R)(-)-Jasmonic acid, JA, (-)-jasmonic acid, (-)-jasmonic-acid, jasmonic acid
Esol Class Very soluble
Functional Groups C/C=CC, CC(=O)O, CC(C)=O
Compound Name Jasmonic Acid
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 210.126
Formal Charge 0.0
Monoisotopic Mass 210.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 210.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.8216925999999996
Inchi InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Smiles CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
Nring 10.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Jasmonic acids
Np Classifier Superclass Octadecanoids

  • 1. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Aurantifolia (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Reference:ISBN:9788172360818
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cucurbita Maxima (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dolichos Lablab (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Elaeocarpus Ganitrus (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Helianthus Tuberosus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:ISBN:9788172362461
  • 20. Outgoing r'ship FOUND_IN to/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Lobelia Cardinalis (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Lupinus Albus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10608717
  • 26. Outgoing r'ship FOUND_IN to/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Phaseolus Lunatus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11154344
  • 31. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Secale Cereale (Plant) Rel Props:Source_db:fooddb_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Source_db:fooddb_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
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