(+)-7-iso-Jasmonic acid
PubChem CID: 7251183
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| Compound Synonyms | (+)-7-iso-Jasmonic acid, 62653-85-4, 7-epi-JasmonicAcid, (+)-7-Isojasmonic acid, (+/-)7-epi Jasmonic Acid, 7-epi Jasmonic acid, 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid, (3R,7S)-epi-jasmonic acid, (3R,7S)-iso-jasmonic acid, (1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid, 7-Epijasmonic acid, 7-Isojasmonic acid, 7epi Jasmonic acid, (+)-Epijasmonic acid, methyl-cis-jasmonic acid, (+/-)7-epiJasmonic acid, SCHEMBL6734659, CHEBI:18435, ZNJFBWYDHIGLCU-QKMQQOOLSA-N, DTXSID501046909, LMFA02020003, FJ63231, HY-122464B, DB-215404, CS-0137164, Q27109026, {(1R,2s)-3-oxo-2-[(2z)-2-penten-1-yl]cyclopentyl}acetic acid, {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid, 2-((1R,2S)-3-Oxo-2-(pent-2-en-1-yl)cyclopentyl)acetic acid, (1R)-3-Oxo-2S-(2Z)-2-pentenyl-cyclopentaneacetic acid, 2-isoJasmonic acid, 2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid |
|---|---|
| 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 | 7-epijasmonic acid, also known as (+)-epijasmonate, is a member of the class of compounds known as jasmonic acids. Jasmonic acids are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. Thus, 7-epijasmonic acid is considered to be an octadecanoid lipid molecule. 7-epijasmonic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 7-epijasmonic acid can be found in a number of food items such as broad bean, flaxseed, corn, and eggplant, which makes 7-epijasmonic acid a potential biomarker for the consumption of these food products. |
| 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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNJFBWYDHIGLCU-QKMQQOOLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.294 |
| Rotatable Bond Count | 5.0 |
| State | liquid |
| Logd | 0.072 |
| Synonyms | (+)-7-Epijasmonic acid, (+)-7-Isojasmonic acid, 7-Epijasmonic acid, 7-Iso-jasmonic acid, 7-Isojasmonic acid, Jasmonic acid, 7-Epimer, (+)-7-isojamonic acid, (+)-7-isojasmonic-acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC(=O)O, CC(C)=O |
| Compound Name | (+)-7-iso-Jasmonic acid |
| 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 |
| 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 | 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 Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all