{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}(70Zn)zincio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 136223
• Molecular Formular: C12H22O14Zn
• Molecular Mass: 460.219999
• Monoisotopic Mass: 460.02627438
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O[70Zn]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[70Zn]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1/i;;1+5
• InChIKey: WHMDKBIGKVEYHS-WKLCWQAVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}(^7^0Zn)zincio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}(^7^0Zn)zincio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: Zinc-70Zn gluconate; 葡萄糖酸锌-70Zn

Database IDs

• MDL Number: MFCD20529174
• PubChem SID: 162230494
• PubChem CID: 71309674

CALCULATED PROPERTIES

• Acid pKa: 11.357732
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -7.7058005
• LogD (pH = 7.4): -7.7058477
• Log P: -7.7058
• Molar Refractivity: 74.6868 cm^3
• Polarizability: 34.947227 Å^3
• Polar Surface Area: 254.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 72 atom % 70Zn
• Mol. Weight: mol wt 458.96 by atom % calculation
• Empirical Formula (Hill Notation): C12H22O1470Zn

DETAILS

Sigma Aldrich - 702595

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.