11-Sulfooxy-9,10-dihydrojasmonic acid
PubChem CID: 121232651
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| Compound Synonyms | 11-sulfooxy-9,10-dihydrojasmonic acid, CHEBI:91170, Q27163104, {(1R,2R)-3-oxo-2-[4-(sulfooxy)pentyl]cyclopentyl}acetic acid |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2R)-3-oxo-2-(4-sulfooxypentyl)cyclopentyl]acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C12H20O7S |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDUGRYTYJSUQEL-VXRWAFEHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 11-Sulfooxy-9,10-dihydrojasmonic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.093 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 308.093 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3875824 |
| Inchi | InChI=1S/C12H20O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17,18)/t8?,9-,10-/m1/s1 |
| Smiles | CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)OS(=O)(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients