Protocatechuic acid 3-glucoside
PubChem CID: 11972438
Connections displayed (default: 10).
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| Compound Synonyms | Protocatechuic acid 3-O-, A-D-glucopyranoside, Protocatechuic acid 3-glucoside, CHEBI:167537, HY-N12865, CS-1053608, 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C13H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZABGRNGGJZBHDJ-BZNQNGANSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.243 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.317 |
| Compound Name | Protocatechuic acid 3-glucoside |
| 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 | -0.5857929818181818 |
| Inchi | InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-3-5(12(19)20)1-2-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erica Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hylotelephium Mingjinianum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients