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921-62-0 molecular structure
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tribarium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate)

ChemBase ID: 132995
Molecular Formular: C12H20Ba3O20P2
Molecular Mass: 958.203722
Monoisotopic Mass: 959.7180573
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-].C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
Canonical SMILES:
O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-].O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
InChI:
InChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;;3*+2/p-6/t2*2-,3-,4+,5-;;;/m11.../s1
InChIKey:
AEYFRSCJFDBPKT-SYAJEJNSSA-H

Cite this record

CBID:132995 http://www.chembase.cn/molecule-132995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tribarium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate)
IUPAC Traditional name
tribarium(2+) ion bis(6-phosphonatooxy-D-gluconate)
Synonyms
6-PG-Ba
D-Gluconate 6-phosphate barium salt
6-Phosphogluconic acid barium salt hydrate
CAS Number
921-62-0
EC Number
213-069-9
MDL Number
MFCD00066440
Beilstein Number
1729373
PubChem SID
24898864
162227272
PubChem CID
16219896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4859276  H Acceptors
H Donor LogD (pH = 5.5) -7.9830685 
LogD (pH = 7.4) -10.147999  Log P -3.5333104 
Molar Refractivity 57.7376 cm3 Polarizability 20.117926 Å3
Polar Surface Area 193.47 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1564 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/22 expand Show data source
Safety Statements
28 expand Show data source
28.1 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H332 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 1564 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥90% expand Show data source
≥95.0% (TLC) expand Show data source
Impurities
≤15% water expand Show data source
Type
Grade VI expand Show data source
Linear Formula
C6H10O10P · 3/2Ba · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7627 external link
Preparation Note
Prepared by a modification of the procedure of Seegmiller, J.E., et al., J. Biol. Chem., 192, 175 (1951).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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