({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-13C3)propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-13C3)propanoate

• ChemBase ID: 142510
• Molecular Formular: C18H32CaN2O10
• Molecular Mass: 484.47482682
• Monoisotopic Mass: 484.18248503
• SMILES: CC(C)(CO)[C@H](C(=O)[15NH][13CH2][13CH2][13C](=O)O[Ca]O[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H](C(C)(C)CO)O)O
• Canonical SMILES: OCC([C@H](C(=O)[15NH][13CH2][13CH2][13C](=O)O[Ca]O[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H](C(CO)(C)C)O)O)(C)C
• 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: ({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-^1^3C₃)propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: ({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-^1^3C₃)propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido](1,2,3-^1^3C₃)propanoate
• Synonyms: Calcium pantothenate-13C6, 15N2 (di-β-alanine-13C6, 15N2); Vitamin B5 (di-β-alanine-13C6,15N2) calcium salt; 泛酸钙-13C6,15N2（二-β-丙氨酸-13C6,15N2）; 维生素 B5（二-β-丙氨酸-13C6,15N2） 钙盐

Database IDs

• MDL Number: MFCD11656126
• PubChem SID: 162236739
• PubChem CID: 71310748

CALCULATED PROPERTIES

• Acid pKa: 12.379978
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.8912
• LogD (pH = 7.4): -2.8912046
• Log P: -2.8912
• Molar Refractivity: 101.167 cm^3
• Polarizability: 43.33774 Å^3
• Polar Surface Area: 191.72 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 484.40 by atom % calculation
• Linear Formula: [HOCH2C(CH3)2CH(OH)CO15NH(13CH2)213CO2]2·Ca

DETAILS

Sigma Aldrich - 705837

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.