calcium bis((2S,3R,4S,5S)-6-{[2-(dimethylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoate)

• ChemBase ID: 176218
• Molecular Formular: C20H36CaN2O16
• Molecular Mass: 600.58164
• Monoisotopic Mass: 600.16907406
• SMILES: C(=O)([C@H]([C@@H]([C@H]([C@H](COC(=O)CN(C)C)O)O)O)O)[O-].C(=O)([C@H]([C@@H]([C@H]([C@H](COC(=O)CN(C)C)O)O)O)O)[O-].[Ca+2]
• Canonical SMILES: O[C@H]([C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.O[C@H]([C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.[Ca+2]
• InChI: InChI=1S/2C10H19NO8.Ca/c2*1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h2*5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;;+2/p-2/t2*5-,7-,8+,9-;/m00./s1
• InChIKey: JWLAOERSRUNGEF-FQYQAQRGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((2S,3R,4S,5S)-6-{[2-(dimethylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoate)
• IUPAC Traditional name: calcium bis((2S,3R,4S,5S)-6-{[2-(dimethylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoate)
• Synonyms: D-Gluconic Acid 6-Ester with N,N-Dimethylglycine Hemicalcium Salt; N,N-dimethyl-Glycine 6-Ester with D-Gluconic Acid Hemicalcium Salt; Calcium Pangamate; Pangamic Acid Calcium Salt

Database IDs

• CAS Number: 20310-61-6
• PubChem SID: 164232128
• PubChem CID: 71751458

CALCULATED PROPERTIES

• Acid pKa: 2.9789648
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.783672
• LogD (pH = 7.4): -6.3505683
• Log P: -5.765952
• Molar Refractivity: 71.6886 cm^3
• Polarizability: 24.6581 Å^3
• Polar Surface Area: 150.59 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P179500

A mineral supplement that is sometimes referred to as Vitamin B15 although it is not a true vitamin. Studies suggest that it stimulates protein synthesis and normalizes the amino acid level in the livers of rats administered orally for 30 days but is less

REFERENCES

• Mansurova, I.D. et al.: Eks. Patol. Pech., 1, 58 (1973)
• Apanasenko, A.A.: Cor Vasa, 15, 20 (1973)
• Alkhanova, N.A.: Nauch. Tru. Kaz. Gosud. Med. Inst., 41, 83 (1973)