Pseudolaroside B
PubChem CID: 98774697
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| Compound Synonyms | Pseudolaroside B, HY-N12844, CS-1052280 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C14H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYFOSWJYZIVJPO-CBLPJQPBSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.249 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.591 |
| Compound Name | Pseudolaroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7995352782608697 |
| Inchi | InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11-,12-,14-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients