12-Hydroxyjasmonic acid
PubChem CID: 5497122
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| Compound Synonyms | 12-hydroxyjasmonic acid, 140631-27-2, (-)-12-hydroxyjasmonic acid, (1R,2R)-12-hydroxyjasmonic acid, {(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid, 12-Hydroxyjasmonate, 12OH-JA, CHEBI:37420, DTXSID40420561, 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid, trans-12-hydroxyjasmonate, trans-12-hydroxyjasmonic acid, 2-(2-(5-hydroxypent-2-enyl)-3-oxocyclopentyl)acetic acid, 2-[2-(5-hydroxypent-2-enyl)-3-oxocyclopentyl]acetic acid, ((1R,2R)-2-((2Z)-5-hydroxypent-2-en-1-yl)-3-oxocyclopentyl)acetic acid, 2-((1R,2R)-2-((Z)-5-hydroxypent-2-enyl)-3-oxocyclopentyl)acetic acid, 12-Hydroxyjasmonicacid, (-)-12-Hydroxyjasmonate, SCHEMBL5912267, DTXCID80371407, HY-N1033, CMC_13807, LMFA02020011, AKOS032948598, NCGC00385243-01, DA-69461, FS-10341, CS-0016297, C21385, C21669, Q27117137, Cyclopentaneacetic acid, 2-[(2Z)-5-hydroxy-2-pentenyl]-3-oxo-, (1R,2R)-, 2-((1R,2R)-2-((Z)-5-Hydroxypent-2-en-1-yl)-3-oxocyclopentyl)acetic acid, Cyclopentaneacetic acid, 2-(5-hydroxy-2-pentenyl)-3-oxo-, [1R-[1alpha,2beta(Z)]]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Jasmonic acids |
| Deep Smiles | OCC/C=CC[C@@H][C@H]CCC5=O))))CC=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O4 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RZGFUGXQKMEMOO-BSANDHCLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.396 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.255 |
| Synonyms | 12-hydroxyjasmonic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC(=O)O, CC(C)=O, CO |
| Compound Name | 12-Hydroxyjasmonic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| 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 | -1.9872367999999998 |
| Inchi | InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1 |
| Smiles | C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO |
| 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 Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all