12-Sulfooxy-9,10-dihydrojasmonic acid
PubChem CID: 121232650
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| Compound Synonyms | 12-sulfooxy-9,10-dihydrojasmonic acid, CHEBI:91169, Q27163103, {(1R,2R)-3-oxo-2-[5-(sulfooxy)pentyl]cyclopentyl}acetic acid |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | CJUJDLFIAYZPPV-NXEZZACHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 12-Sulfooxy-9,10-dihydrojasmonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.093 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2R)-3-oxo-2-(5-sulfooxypentyl)cyclopentyl]acetic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.3908823999999997 |
| Inchi | InChI=1S/C12H20O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h9-10H,1-8H2,(H,14,15)(H,16,17,18)/t9-,10-/m1/s1 |
| Smiles | C1CC(=O)[C@@H]([C@H]1CC(=O)O)CCCCCOS(=O)(=O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C12H20O7S |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients