Methyl Jasmonate
PubChem CID: 5281929
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| Compound Synonyms | Methyl jasmonate, 1211-29-6, (-)-Methyl jasmonate, Methyl cis-jasmonate, methyl (-)-jasmonate, Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate, Jasmonic acid methyl ester, (-)-Jasmonic acid methyl ester, (3R,7R)-Methyl jasmonate, CHEBI:15929, Methyl jasmonic acid, UNII-900N171A0F, Methyl (2-pent-2-enyl-3-oxo-1-cyclopentyl)acetate, HSDB 8131, 3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester, EINECS 214-918-6, 900N171A0F, methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-, METHYL JASMONATE [FHFI], DTXSID3036731, Z-Methyl jasmonoate, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans-, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, (1R-(1alpha,2beta(Z)))-, JASMONIC ACID METHYL ESTER [MI], (-)-Jasmonic acid, methyl ester (trans), methyl 2-((1R,2R)-3-oxo-2-pent-2Z-enyl)cyclopentyl)acetate, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (1R-(1alpha,2beta(Z)))-, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (1theta-(1alpha,2beta(Z)))-, Methyljasmonate, Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester, methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate, Methyl (1R-(1alpha,2beta(Z)))-3-oxo-2-(pent-2-enyl)cyclopentaneacetate, 20073-13-6, 39924-52-2, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1.alpha.,2.beta.(Z)]]-, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-rel-, CYCLOPENTANEACETIC ACID, 3-OXO-2-(2-PENTENYL)-, METHYL ESTER, (1R-(1.ALPHA.,2.BETA.(Z)))-, Methyl dl-jasmonate, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, FEMA No. 3410, methyl ((1R,2R)-3-oxo-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetate, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1alpha,2beta(Z)]]-, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-rel-, Methyl cisjasmonate, EINECS 243-497-1, SCHEMBL36186, CHEMBL2139332, FEMA 3410, (3R,7R)-(?)-Methyl jasmonate, DTXCID501528672, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, (Z)-trans-, CMC_7389, BDBM50509748, CMC_13964, LMFA02020010, (+-)-Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester, AKOS015950850, Methyl 3oxo2pent2enyl1cyclopentylacetate, AS-75742, FJ175597, Methyl (2pent2enyl3oxo1cyclopentyl)acetate, HY-135663, CS-0113712, ()Methyl cis2pent2'enyl3oxocyclopentylacetate, D94878, Q26840883, 8171C3E0-B789-4211-B5C1-88C6B260AE3C, Cyclopentaneacetic acid, 3oxotrans2(cis2pentenyl), methyl ester, Cyclopentaneacetic acid, 3oxo2(2pentenyl), methyl ester, (Z)trans, Methyl (1R(1alpha,2beta(Z)))3oxo2(pent2enyl)cyclopentaneacetate, Methyl 3oxo2(2pentenyl)cyclopentaneacetate, (1R(1alpha,2beta(Z))), Cyclopentaneacetic acid, 3oxo2(2Z)2penten1yl, methyl ester, (1R,2R), Cyclopentaneacetic acid, 3oxo2(2Z)2pentenyl, methyl ester, (1R,2R), Cyclopentaneaceticacid,3-oxo-2-(2Z)-2-penten-1-yl-,methyl ester,(1R,2R)-, Methyl (1alpha,2beta(Z))-(1)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans- (8CI), Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)- (9CI), Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-pentenyl]-, methyl ester, (1R,2R)-, Cyclopentaneacetic acid, 3oxo2(2pentenyl), methyl ester, (1R(1alpha,2beta(Z))), Cyclopentaneacetic acid, 3oxo2(2pentenyl), methyl ester, (1theta(1alpha,2beta(Z))) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| 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)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. From Jasminum grandiflorum (royal jasmine) Methyl jasmonate (MeJA) is a substance used in plant defense and also under early research for cancer treatment in humans. Plants produce jasmonic acid and methyl jasmonate in response to many biotic and abiotic stresses (particularly herbivory and wounding), which build up in the damaged parts of the plant. Jasmonates act as signaling compounds for the production of phytoalexins. MeJa has been used to stimulate traumatic resin duct production in lodgepole pine trees. This can be used as a defense against many insect attackers as a type of vaccine. Phytoalexins, once ingested by the attacker (e.g., insect), can be toxic or interfere with its digestion and may deter the attacker from further feeding. The jasmonate signal often spreads systemically throughout the plant and is a major component of systemic acquired resistance. Methyl jasmonate is found in many foods, some of which are adzuki bean, hedge mustard, sourdock, and tinda. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P42330 |
| Iupac Name | methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT3504 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEWDNTWNSAZUDX-WQMVXFAESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.763 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.151 |
| Synonyms | (-)-Jasmonic acid methyl ester, (-)-Methyl jasmonate, (3R,7R)-Methyl jasmonate, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester, FEMA 3410, Jasmonic acid methyl ester, Methyl (-)-jasmonate, Methyl (2-pent-2-enyl-3-oxo-1-cyclopentyl)acetate, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, Methyl cis-jasmonate, Methyl jasmonate, Methyl jasmonic acid, Z-Methyl jasmonoate, cis-methyl jasmonate, methyl jasmonate, methyl jasmonate, (-)- |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC(C)=O, COC(C)=O |
| Compound Name | Methyl Jasmonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0442599999999995 |
| Inchi | InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455 - 5. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:ISBN:9788172362140 - 7. Outgoing r'ship
FOUND_INto/from Jasminum Azoricum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457 - 8. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:ISBN:9788172362461 - 12. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023 - 15. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958561 - 16. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 17. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all