(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside
PubChem CID: 11966292
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| Compound Synonyms | (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside, CHEBI:18471, {(1R,2R)-2-[4-(beta-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid, ((1R,2R)-2-(4-(beta-D-glucopyranosyloxy)pentyl)-3-oxocyclopentyl)acetic acid, LMFA02020206, Q27109030, 2-[(1R,2R)-3-oxo-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]acetic acid |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1R,2R)-3-oxo-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]acetic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C18H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPYZJXJBZOQDGA-XGNCEZCHSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 390.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0681598000000005 |
| Inchi | InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients