Tyrosine betaine
PubChem CID: 54704413
Connections displayed (default: 10).
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| Compound Synonyms | Maokonine, 69168-08-7, DTXSID40219215, Benzeneethanaminium, a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt, (aS)-, 3-carboxy-4-[2-(trimethylazaniumyl)ethyl]phenolate, (S)-alpha-Carboxy-4-hydroxy-N,N,N-trimethylbenzeneethanaminium, hydroxide, inner salt, 3-carboxy-4-(2-(trimethylazaniumyl)ethyl)phenolate, DTXCID60141706, CHEBI:229162 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-carboxy-4-[2-(trimethylazaniumyl)ethyl]phenolate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C12H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTCQNXQVACMNDD-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | 0.189 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.192 |
| Compound Name | Tyrosine betaine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 223.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 223.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8064864 |
| Inchi | InChI=1S/C12H17NO3/c1-13(2,3)7-6-9-4-5-10(14)8-11(9)12(15)16/h4-5,8H,6-7H2,1-3H3,(H-,14,15,16) |
| Smiles | C[N+](C)(C)CCC1=C(C=C(C=C1)[O-])C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chrysolaena Propinqua (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Coriaria Sinica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Drynaria Propinqua (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ephedra Altissima (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ephedra Aphylla (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ephedra Gerardiana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ephedra Herba (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ephedra Lepidosperma (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ephedra Likiangensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ephedra Lomatolepis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Ephedra Major (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ephedra Minuta (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Ephedra Monosperma (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Ephedra Procera (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Ephedra Przewalskii (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Ephedra Regeliana (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Ephedra Saxatilis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Salvia Sinica (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Schisandra Micrantha (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Schisandra Nigra (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Schisandra Sphaerandra (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Reference: