Xylaric acid
PubChem CID: 3084064
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Xylaric acid, 10158-64-2, 2-(4-oxopyran-3-yl)acetic acid, gamma-pyrone-3-acetic acid, SCHEMBL3657249, 4-oxo-4h-pyran-3-acetic acid, OIYFAQRHWMVENL-UHFFFAOYSA-, DTXSID30144027, (4-Oxo-4H-pyran-3-yl)-acetic acid, InChI=1/C7H6O4/c8-6-1-2-11-4-5(6)3-7(9)10/h1-2,4H,3H2,(H,9,10) |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-oxopyran-3-yl)acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C7H6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIYFAQRHWMVENL-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -0.414 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.019 |
| Compound Name | Xylaric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 154.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8606134363636369 |
| Inchi | InChI=1S/C7H6O4/c8-6-1-2-11-4-5(6)3-7(9)10/h1-2,4H,3H2,(H,9,10) |
| Smiles | C1=COC=C(C1=O)CC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients