Calcium bimalate
PubChem CID: 165340
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| Compound Synonyms | Calcium bimalate, 5743-31-7, EINECS 227-262-0, 60BPR5N52W, Malic acid, calcium salt (2:1), 17482-42-7, calcium hydrogen malate, CALCIUM ACID MALATE, Calcium dihydrogen dimalate, BUTANEDIOIC ACID, 2-HYDROXY-, CALCIUM SALT (2:1), UNII-60BPR5N52W, Monocalcium salt of DL-malic acid, Calcium 3-carboxy-2-hydroxypropanoate, AKOS015965455, AC-20200 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | OC=O)CCC=O)[O-]))O.OC=O)CCC=O)[O-]))O.[Ca+2] |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | calcium, 2,4-dihydroxy-4-oxobutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10CaO10 |
| Inchi Key | NVGFAQTYFPBKGP-UHFFFAOYSA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | calcium malate |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, [Ca+2] |
| Compound Name | Calcium bimalate |
| Exact Mass | 305.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.99 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 306.24 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7, /h2*2,5H,1H2,(H,6,7)(H,8,9), /q, , +2/p-2 |
| Smiles | C(C(C(=O)[O-])O)C(=O)O.C(C(C(=O)[O-])O)C(=O)O.[Ca+2] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Morus Nigra (Plant) Rel Props:Reference:ISBN:9780387706375