Altronic acid
PubChem CID: 439315
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| Compound Synonyms | Altronic acid, d-Altronic acid, 24871-35-0, (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid, CHEBI:46644, SCHEMBL16609839, DTXSID801317486, AKOS040750365, C00817, D-Altronic acid lithium salt, >=98.5% (TLC), Q27120662 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C6H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGHNJXZEOKUKBD-AIHAYLRMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | 0.168 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.566 |
| Compound Name | Altronic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 196.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.3969390000000002 |
| Inchi | InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1 |
| Smiles | C([C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients