Betaine aspartate
PubChem CID: 104358
Connections displayed (default: 10).
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| Compound Synonyms | Betaine aspartate, 52921-08-1, (2S)-2-amino-4-hydroxy-4-oxobutanoate, carboxymethyl(trimethyl)azanium, Somathl (TN), EINECS 258-258-7, D07524 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-4-hydroxy-4-oxobutanoate, carboxymethyl(trimethyl)azanium |
| Prediction Hob | 1.0 |
| Molecular Formula | C9H18N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GROIBJFMWIHJHX-WNQIDUERSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.137 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.79 |
| Compound Name | Betaine aspartate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.116 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.9103438000000001 |
| Inchi | InChI=1S/C5H11NO2.C4H7NO4/c1-6(2,3)4-5(7)8, 5-2(4(8)9)1-3(6)7/h4H2,1-3H3, 2H,1,5H2,(H,6,7)(H,8,9)/t, 2-/m.0/s1 |
| Smiles | C[N+](C)(C)CC(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Evolvulus Alsinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients