Calcium Oxalate
PubChem CID: 33005
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| Compound Synonyms | CALCIUM OXALATE, 563-72-4, calcium, oxalate, Ethanedioic acid, calcium salt (1:1), Ethanedioic acid, calcium salt, DTXSID6027214, CHEBI:60579, 2612HC57YE, EINECS 209-260-1, CALCIUM OXALATE [MI], DTXCID007214, 25454-23-3, Oxalic acid, calcium salt (1:1), ETHANEDIOIC ACID CALCIUM SALT, Calciumoxalate, Calcium oxalat, UNII-2612HC57YE, Oxalate, Calcium, Calcium oxalate (1:1), SCHEMBL43709, CHEMBL3184709, QXDMQSPYEZFLGF-UHFFFAOYSA-L, Tox21_202746, AKOS015837658, AKOS015903449, NCGC00260294-01, CAS-563-72-4, FC168366, NS00080020, C17478, Q412399, 209-260-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Deep Smiles | [O-]C=O)C=O)[O-].[Ca+2] |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Calcium oxalate, also known as calcium oxalate monohydrate or calcium oxalic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Calcium oxalate is soluble (in water) and a moderately acidic compound (based on its pKa). Calcium oxalate can be found in a number of food items such as taro, ginkgo nuts, caraway, and sweet potato, which makes calcium oxalate a potential biomarker for the consumption of these food products. Calcium oxalate (in archaic terminology, oxalate of lime) is a calcium salt of oxalate with the chemical formula CaC2O4(H2O)x, where x can vary. All forms are colorless or white. The monohydrate occurs naturally as the mineral whewellite, forming envelope-shaped crystals, known in plants as raphides. The rarer dihydrate (mineral: weddellite) and trihydrate (mineral: caoxite) are also recognized. Calcium oxalates are as major constituent of human kidney stones, calcium oxalate is also found in beerstone, a scale that forms on containers used in breweries . |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 60.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | calcium, oxalate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Superclass | Organic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C2CaO4 |
| Inchi Key | QXDMQSPYEZFLGF-UHFFFAOYSA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Calcium oxalic acid, Dihydrate, calcium oxalate, Calcium oxalate monohydrate (1:1), Calcium oxalate trihydrate, Monohydrate, calcium oxalate, Trihydrate, calcium oxalate, Calcium oxalate dihydrate, Oxalate, calcium, Calcium oxalate (1:1), Calcium oxalate dihydrate (1:1), Calcium oxalate monohydrate, calcium oxalate, calcium-oxalate, calcium-oxide |
| Esol Class | Very soluble |
| Functional Groups | O=C([O-])C(=O)[O-], [Ca+2] |
| Compound Name | Calcium Oxalate |
| Kingdom | Organic compounds |
| Exact Mass | 127.942 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.942 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 128.1 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6, /h(H,3,4)(H,5,6), /q, +2/p-2 |
| Smiles | C(=O)(C(=O)[O-])[O-].[Ca+2] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
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FOUND_INto/from Acalypha Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 8. Outgoing r'ship
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FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 10. Outgoing r'ship
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