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33068-18-7(anhydrous) molecular structure
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disodium hydrate [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate

ChemBase ID: 133389
Molecular Formular: C6H13Na2O10P
Molecular Mass: 322.114721
Monoisotopic Mass: 322.00417181
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-].O.[Na+].[Na+]
Canonical SMILES:
OC1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O.O.[Na+].[Na+]
InChI:
InChI=1S/C6H13O9P.2Na.H2O/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;;/h2-10H,1H2,(H2,11,12,13);;;1H2/q;2*+1;/p-2/t2-,3-,4+,5+,6?;;;/m1.../s1
InChIKey:
UUWJZXLTPORJKW-XTAHGNKUSA-L

Cite this record

CBID:133389 http://www.chembase.cn/molecule-133389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium hydrate [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
IUPAC Traditional name
disodium hydrate D-mannose 6-phosphate
Synonyms
D-Mannose 6-phosphate disodium salt hydrate
CAS Number
33068-18-7(anhydrous)
PubChem SID
24897121
162227666
PubChem CID
16219687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6876 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2229363  H Acceptors
H Donor LogD (pH = 5.5) -5.498048 
LogD (pH = 7.4) -6.5882425  Log P -3.0561051 
Molar Refractivity 44.5529 cm3 Polarizability 19.553816 Å3
Polar Surface Area 162.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% expand Show data source
Impurities
≤1.0% total fructose 6-phosphate and glucose 6-phosphate expand Show data source
Quality Level
PREMIUM expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M6876 external link
包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M6876.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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