4-O-glucosyl syringic acid
PubChem CID: 117927266
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| Compound Synonyms | 4-O-glucosyl syringic acid, SCHEMBL16537150 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3,5-dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | False |
| Molecular Formula | C15H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLKMDORKRDACEI-IFIZKMBGSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 4-O-glucosyl syringic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 360.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 360.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2129530000000006 |
| Inchi | InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15?/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients