5-(beta-D-glucopyranosyloxy)-2-hydroxybenzoic acid
PubChem CID: 10914066
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| Compound Synonyms | 5-(beta-D-glucopyranosyloxy)-2-hydroxybenzoic acid, 1820-89-9, 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid, 2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside, SCHEMBL940958, gentisic acid 5-beta-glucoside, CHEMBL3092660, gentisic acid 5-beta-D-glucoside, gentisic acid 5-O-beta-glucoside, CHEBI:136772, DTXSID701307113, Gentisic acid 5-O-I(2)-glucoside, gentisic acid 5-O-beta-D-glucoside, NCGC00384900-01, 2,5-dihydroxybenzoic acid 5-beta-glucoside, 2,5-dihydroxybenzoic acid 5-beta-D-glucoside, 2,5-dihydroxybenzoic acid 5-O-beta-glucoside, 5-(beta-D-glucosyloxy)-2-hydroxybenzoic acid, Benzoic acid, 5-(beta-D-glucopyranosyloxy)-2-hydroxy- |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C13H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBTFERBMQQAROP-BZNQNGANSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.28 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.182 |
| Compound Name | 5-(beta-D-glucopyranosyloxy)-2-hydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 316.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9385425818181815 |
| Inchi | InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1 |
| Smiles | C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all