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3632-91-5 molecular structure
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magnesium(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

ChemBase ID: 108652
Molecular Formular: C12H22MgO14
Molecular Mass: 414.59968
Monoisotopic Mass: 414.08599708
SMILES and InChIs

SMILES:
[Mg+2].OCC(O)C(O)C(O)C(O)C(=O)[O-].OCC(O)C(O)C(O)C(O)C(=O)[O-]
Canonical SMILES:
OCC(C(C(C(C(=O)[O-])O)O)O)O.OCC(C(C(C(C(=O)[O-])O)O)O)O.[Mg+2]
InChI:
InChI=1S/2C6H12O7.Mg/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
InChIKey:
CTUVIUYTHWPELF-UHFFFAOYSA-L

Cite this record

CBID:108652 http://www.chembase.cn/molecule-108652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
magnesium(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
IUPAC Traditional name
magnesium(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)
Synonyms
MAGNESIUM GLUCONATE
CAS Number
3632-91-5
EC Number
222-848-2
PubChem SID
162094173
PubChem CID
6535103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208205 external link Add to cart Please log in.
Data Source Data ID
PubChem 6535103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3882055  H Acceptors
H Donor LogD (pH = 5.5) -5.5085926 
LogD (pH = 7.4) -6.8156137  Log P -3.4097443 
Molar Refractivity 49.1081 cm3 Polarizability 15.702201 Å3
Polar Surface Area 141.28 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
OM3480000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:15-17 expand Show data source
Safety Statements
S:7/8 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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