D-Galacturonic Acid
PubChem CID: 439215
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| Compound Synonyms | D-galacturonic acid, D-Galactopyranuronic acid, Galacturonic acid, D-galacturonate, D-GalA, GALA, Galacuronate, Galactopyranuronate, galactopyranuronic acid, D-galactopyranuronate, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, CHEBI:4153, DTXSID001015577, C00333, 9046-38-2, 552-12-5, D-galacturonic acids, GALACTURONICACID, bmse000216, SCHEMBL24470, DTXCID0022646, CHEBI:18024, CHEBI:33830, DTXCID001473828, MFCD00131972, AKOS006283705, FP31687, AS-86517, NS00079562, F20755, EN300-19632874, Q27106309, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid, 211-682-6, 37331-21-8, 802566-71-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | OCO[C@H]C=O)O))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEMOLEFTQBMNLQ-YMDCURPLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.665 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.907 |
| Synonyms | d-galacturonic acid, galacturonic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO, COC(C)O |
| Compound Name | D-Galacturonic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 194.14 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.4965382 |
| Inchi | InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 |
| Smiles | [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
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