Citramalate
PubChem CID: 4377441
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| Compound Synonyms | citramalate, 2-hydroxy-2-methylbutanedioate, 2-methylmalate, citramalate(2-), alpha-methylmalate, D,L-citramalate, (R,S)-citramalate, D,L-citramalic acid, (R,S)-citramalic acid, 2-hydroxy-2-methylsuccinate, CHEBI:13997, XFTRTWQBIOMVPK-UHFFFAOYSA-L, Q27108973 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | XFTRTWQBIOMVPK-UHFFFAOYSA-L |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Compound Name | Citramalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.022 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 146.022 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 146.1 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2-methylbutanedioate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.2912076 |
| Inchi | InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 |
| Smiles | CC(CC(=O)[O-])(C(=O)[O-])O |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C5H6O5-2 |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients