(3R,7S)-Methyl jasmonate
PubChem CID: 6427970
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| Compound Synonyms | (3R,7S)-Methyl jasmonate, methyl (+)-7-isojasmonate, methyl 7-epi-jasmonate, (+)-Methyl epijasmonate, (1R,2S)-Methyl jasmonate, Methyl epijasmonate, (+)-, Q5C5Y5VB4P, (+)-7-isojasmonic acid methyl ester, UNII-Q5C5Y5VB4P, 95722-42-2, CHEBI:25242, (+)-Jasmonic acid, methyl ester (cis), methyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate, methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2S)-, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (1R-(1alpha,2alpha(Z)))-, (+)-(Z)-Methyl epijasmonate, (+)-7-Isomethyljasmonate, METHYL-7-EPI-JASMONATE, SCHEMBL1302100, CHEMBL2272534, GEWDNTWNSAZUDX-KWKBKKAHSA-N, DTXSID901017475, LMFA02020016, (+)-7-iso-jasmonic acid methyl ester, Q27109876, CYCLOPENTANEACETIC ACID, 3-OXO-2-(2-PENTENYL)-, METHYL ESTER, (1R-(1.ALPHA.,2.ALPHA.(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 compound [Flavornet]. Methyl epijasmonate is found in lemon. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | GEWDNTWNSAZUDX-KWKBKKAHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (+)-(Z)-methyl epijasmonate, (Z)-Methyl epijasmonate, Epijasmonic acid methyl ester, Methyl 7-epijasmonate, Methyl-7-iso-jasmonate, (+)-7-Isojasmonic acid methyl ester, (1R,2S)-Methyl jasmonate, (3R,7S)-Methyl jasmonate, Methyl 7-epi-jasmonate, (+)-7-Isojasmonate methyl ester, (1R,2S)-Methyl jasmonic acid, (3R,7S)-Methyl jasmonic acid, Methyl 7-epi-jasmonic acid, Methyl (+)-7-isojasmonic acid, Methyl epijasmonic acid, Jasmonic acid methyl ester, Methyl jasmonate, 3-oxo-2-(2-Pentenyl)cyclopentaneacetic acid methyl ester, methyl epi-jasmonate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC(C)=O, COC(C)=O |
| Compound Name | (3R,7S)-Methyl jasmonate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 |
| 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_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609