2-Hydroxy-3-(beta-D-xylopyranosyloxy)benzoic acid
PubChem CID: 101524168
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| Compound Synonyms | 2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside, 2-Hydroxy-3-(beta-D-xylopyranosyloxy)benzoic acid, 2,3-DHBA 3-O-Xyl, CHEBI:91166, Q27163102 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C12H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRLNKLFTNOIZNI-LYXBDTNHSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-Hydroxy-3-(beta-D-xylopyranosyloxy)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.069 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 286.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 286.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3551631999999998 |
| Inchi | InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2O)C(=O)O)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