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3632-91-5 molecular structure
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hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}magnesio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

ChemBase ID: 130839
Molecular Formular: C12H24MgO15
Molecular Mass: 432.61496
Monoisotopic Mass: 432.09656177
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Mg]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O.O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Mg]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O.O
InChI:
InChI=1S/2C6H12O7.Mg.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1
InChIKey:
IAKLPCRFBAZVRW-XRDLMGPZSA-L

Cite this record

CBID:130839 http://www.chembase.cn/molecule-130839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}magnesio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
IUPAC Traditional name
hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}magnesio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Synonyms
D-Gluconic acid hemimagnesium salt
D-Gluconic acid magnesium salt
Magnesium D-gluconate hydrate
D-Gluconic acid magnesium salt hydrate
D-葡萄糖酸 半镁盐
D-葡萄糖酸 镁盐
葡萄糖酸镁 水合物
D-葡萄糖酸 镁盐 水合物
CAS Number
3632-91-5
59625-89-7
EC Number
222-848-2
MDL Number
MFCD00150971
PubChem SID
162225117
24882341
24897015
24861252
24895362
PubChem CID
16212261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.488441  H Acceptors 12 
H Donor 10  LogD (pH = 5.5) -7.7558002 
LogD (pH = 7.4) -7.7558355  Log P -7.7558 
Molar Refractivity 74.6868 cm3 Polarizability 33.48715 Å3
Polar Surface Area 254.9 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 °C (dec.)(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Optical Rotation
[α]20/D +11.5±1°, c = 1% in H2O expand Show data source
[α]20/D +11°, c = 1.8 in H2O expand Show data source
RTECS
OM3480000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% expand Show data source
97% expand Show data source
98-102% (calc. based on dry substance, KT) expand Show data source
Grade
purum expand Show data source
Suitability
meets USP testing specifications expand Show data source
Impurities
3-12% water expand Show data source
Linear Formula
[HOCH2[CH(OH)]4CO2]2Mg · xH2O expand Show data source
Empirical Formula (Hill Notation)
C12H22MgO14 · xH2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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