calcium bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

• ChemBase ID: 211
• Molecular Formular: C14H26CaO16
• Molecular Mass: 490.42464
• Monoisotopic Mass: 490.08467573
• SMILES: [Ca+2].O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(O)C(=O)[O-].O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(O)C(=O)[O-]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.[Ca+2]
• InChI: InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1
• InChIKey: FATUQANACHZLRT-KMRXSBRUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
• IUPAC Traditional name: calcium(2+) bis((2xi)-D-gluco-heptonate)
• Brand Name: Calcium Stanley
• Synonyms: Calcium glucoheptonate; Trimethylene chlorobromide; Calcium Gluceptate

Database IDs

• CAS Number: 29039-00-7
• PubChem SID: 46507233; 160963674
• PubChem CID: 62859

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.384685
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.1422906
• LogD (pH = 7.4): -7.446819
• Log P: -4.040079
• Molar Refractivity: 55.0706 cm^3
• Polarizability: 18.217089 Å^3
• Polar Surface Area: 161.51 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.91
• LOG S: -1.09
• Solubility (Water): 3.98e+01 g/l

PROPERTIES

Physical Property

• Solubility: Soluble

DETAILS

DrugBank - DB00326

• Drug Groups: approved
• Description: Calcium supplements such as calcium gluceptate are taken by individuals who are unable to get enough calcium in their regular diet or who have a need for more calcium. They are used to prevent or treat several conditions that may cause hypocalcemia (not enough calcium in the blood). The body needs calcium to make strong bones. Calcium is also needed for the heart, muscles, and nervous system to work properly.
• Indication: For treatment of mild hypocalcemia due to neonatal tetany, tetany due to parathyroid deficiency or vitamin D deficiency, and alkalosis, as prophylaxis of hypocalcemia during exchange transfusions, in the treatment of intestinal malabsorption, and to replenish electrolytes.
• Pharmacology: Calcium supplements such as calcium gluceptate are taken by individuals who are unable to get enough calcium in their regular diet or who have a need for more calcium. They are used to prevent or treat several conditions that may cause hypocalcemia (not enough calcium in the blood). The body needs calcium to make strong bones. Calcium is also needed for the heart, muscles, and nervous system to work properly. The bones serve as a storage site for the body's calcium. They are continuously giving up calcium to the bloodstream and then replacing it as the body's need for calcium changes from day to day. When there is not enough calcium in the blood to be used by the heart and other organs, your body will take the needed calcium from the bones. When you eat foods rich in calcium, the calcium will be restored to the bones and the balance between your blood and bones will be maintained.
• Toxicity: Symptoms of overdose include confusion, drowsiness (severe), high blood pressure, increased sensitivity of eyes or skin to light, irregular, fast, or slow heartbeat, and unusually large amount of urine or increased frequency of urination.
• Affected Organisms: Humans and other mammals
• Absorption: Rapidly absorbed following oral administration.
• References: Drop LJ, Cullen DJ: Comparative effects of calcium chloride and calcium gluceptate. Br J Anaesth. 1980 May;52(5):501-5. [Pubmed]

REFERENCES

• Drop LJ, Cullen DJ: Comparative effects of calcium chloride and calcium gluceptate. Br J Anaesth. 1980 May;52(5):501-5. Pubmed