Calcium glubionate
PubChem CID: 25557
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| Compound Synonyms | calcium, (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate, (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate, hydrate, Neocalglucon, Calcii glubionas, Glucobionato calcico, Glubionato di calcio, UNII-3CF7K0SD0Q, Glubionato di calcio [DCIT], Calcii glubionas [INN-Latin], DTXSID10905138, Glucobionato calcico [INN-Spanish], Glubionate de calcium [INN-French], Calcium glubionate [USAN:USP:INN], Calcium D-gluconate lactobionate hydrate, AC-32129, calcium (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanoate (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate hydrate, Calcium, (4-O-beta-D-galactopyranosyl-D-gluconato-O(sup 1))(D-gluconato-O(sup 1))-, monohydrate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | OC[C@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O.OC[C@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))O.[Ca+2].O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | calcium, (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate, (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate, hydrate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34CaO20 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | OKRXSXDSNLJCRS-NLOQLBMISA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | hydrate |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)[O-], CO, CO[C@H](C)OC, O, [Ca+2] |
| Compound Name | Calcium glubionate |
| Exact Mass | 610.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.127 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 610.5 |
| Gi Absorption | False |
| Covalent Unit Count | 4.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12, 7-1-2(8)3(9)4(10)5(11)6(12)13, , /h3-10,12-20H,1-2H2,(H,21,22), 2-5,7-11H,1H2,(H,12,13), , 1H2/q, , +2, /p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+, 2-,3-,4+,5-, , /m11../s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.O.[Ca+2] |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Thymus Praecox (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700624