(9R,13R)-1a,1b-dihomo-jasmonic acid
PubChem CID: 5716900
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| Compound Synonyms | (9R,13R)-1a,1b-dihomo-jasmonic acid, 4-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid, (1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentanebutanoic acid, (+/-)-OPC-4, OPC 4, 4-((1R,2R)-3-oxo-2-((Z)-pent-2-enyl)cyclopentyl)butanoic acid, OPC-4:0, CHEBI:137704, CMC_7395, LMFA02010010, (+/-)-OPC 4, 3-oxo-2(2'[Z]-pentenyl)-cyclopentane-1-butanoic acid, cyclopentanebutanoic acid, 3-oxo-2-[(2Z)-2-pentenyl]-, (1R,2R)-, Cyclopentanebutanoic acid, 3-oxo-2-(2-pentenyl)-, [1alpha,2alpha(Z)]-, Cyclopentanebutanoic acid, 3-oxo-2-(2-pentenyl)-, [1alpha,2alpha(Z)]-(?)-, Cyclopentanebutanoic acid, 3-oxo-2-(2Z)-2-pentenyl-, (1R,2R)-rel- (9CI) |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | LVQJNKFFJNUFNY-OPVGQWETSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | (+/-)-OPC 4, 3-oxo-2(2'[Z]-pentenyl)-cyclopentane-1-butanoic acid, Opc 4 |
| Heavy Atom Count | 17.0 |
| Compound Name | (9R,13R)-1a,1b-dihomo-jasmonic acid |
| Description | (9r,13r)-1a,1b-dihomo-jasmonic acid is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. Thus, (9r,13r)-1a,1b-dihomo-jasmonic acid is considered to be an octadecanoid lipid molecule (9r,13r)-1a,1b-dihomo-jasmonic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9r,13r)-1a,1b-dihomo-jasmonic acid can be found in common wheat, corn, eggplant, and flaxseed, which makes (9r,13r)-1a,1b-dihomo-jasmonic acid a potential biomarker for the consumption of these food products. |
| Exact Mass | 238.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.32 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@@H](CCC1=O)CCCC(=O)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C14H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all