6-(2-Carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID: 6850754
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AMMONIUM ALGINATE, 9005-34-9, 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid, Kaltostat, 3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2H-pyran-2-carboxylic acid, SCHEMBL10118904, GKFPPCXIBHQRQT-UHFFFAOYSA-N, AKOS015915207 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | COCOCC=O)O))CCC6O))O))OCOCC=O)O))CCC6O))O))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Stabiliser, emulsifier, thickener, formulation aid Calcium alginate is an water-insoluble, gelatinous, cream coloured substance that can be created through the addition of aqueous calcium chloride to aqueous sodium alginate. Adding artificial flavours and colours creates a more tasty edible slime. Calcium alginate is also used for entrapment of enzymes and forming artificial seeds in Plant tissue culture. |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2)OC1 |
| Inchi Key | GKFPPCXIBHQRQT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Alginic acid, calcium salt, Calcium alginate, E404, Calcium sodium alginate, Sodium calcium alginate, Alginic acid potassium salt, Alginic acid, potassium salt, E402, Potassium alginate, Potassium polyalginate, Potassium polymannuronate, Ammonium alginate, E403, Alginic acid, sodium calcium, algin, alginate, alginic-acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO, COC, COC(C)OC |
| Compound Name | 6-(2-Carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 398.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 398.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22) |
| Smiles | COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glucuronides |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3957873