calcium bis(3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-13C3)propanoate)

• ChemBase ID: 176230
• Molecular Formular: C18H32CaN2O10
• Molecular Mass: 484.47482682
• Monoisotopic Mass: 484.18248503
• SMILES: C(C([C@H](C(=O)[15NH][13CH2][13CH2][13C](=O)[O-])O)(C)C)O.[Ca+2].C(C([C@H](C(=O)[15NH][13CH2][13CH2][13C](=O)[O-])O)(C)C)O
• Canonical SMILES: OCC([C@H](C(=O)[15NH][13CH2][13CH2][13C](=O)[O-])O)(C)C.OCC([C@H](C(=O)[15NH][13CH2][13CH2][13C](=O)[O-])O)(C)C.[Ca+2]
• InChI: InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1/i2*3+1,4+1,6+1,10+1
• InChIKey: FAPWYRCQGJNNSJ-DXAJRXMUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-^1^3C₃)propanoate)
• IUPAC Traditional name: calcium bis(3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-^1^3C₃)propanoate)
• Synonyms: N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-β-alanine-13C3,15N Hemicalcium; (+)-Pantothenic Acid-13C3,15N Hemicalcium; (D)-(+)-Pantothenic Acid-13C3,15N Hemicalcium; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine-13C3,15N Hemicalcium; D-Pantothenic Acid-13C3,15N Hemicalcium; Pantothenic Acid-13C3,15N Hemicalcium; Vitamin B3-13C3,15N Hemicalcium; Vitamin B5-13C3,15N Hemicalcium; Pantothenic Acid-13C3,15N Hemicalcium Salt

Database IDs

• PubChem SID: 164232140
• PubChem CID: 71751464

CALCULATED PROPERTIES

• Acid pKa: 4.3547416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5288656
• LogD (pH = 7.4): -4.2778497
• Log P: -1.355375
• Molar Refractivity: 62.3482 cm^3
• Polarizability: 20.320835 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 181-183°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P190302

Labelled Pantothenic Acid. A member of the B complex vitamins; essential vitamin for the biosynthesis of coenzyme A in mammalian cells. Occurs ubiquitously in all animal and plant tissue. The richest common source is liver, but jelly of the queen bee cont

REFERENCES

• Gardner, P., et al.: Food Chem., 68, 471 (2000)
• Ou, B., et al.: J. Agric. Food Chem., 50, 2772 (2000)
• Bahorun, T., et al.: J. Sci. Food Agric., 84, 1553 (2000)