4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
PubChem CID: 162984742
Connections displayed (default: 10).
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| 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 | 4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C12H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKCGDMKATCKBQD-ZFNBHVESSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.496 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.087 |
| Compound Name | 4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.069 |
| Formal Charge | 0.0 |
| 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 | -1.0086631999999998 |
| Inchi | InChI=1S/C12H14O8/c13-6-2-1-5(11(17)18)3-8(6)20-12-10(16)9(15)7(14)4-19-12/h1-3,7,9-10,12-16H,4H2,(H,17,18)/t7-,9-,10+,12-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=CC(=C2)C(=O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Koompassia Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mollinedia Costaricensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phlomoides Hamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pluchea Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Podolepis Longipedata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sindora Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients