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110187-42-3 molecular structure
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(3R,4S,5S,6R)-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxane-2,3,4,5-tetrol

ChemBase ID: 135173
Molecular Formular: C6H12O6
Molecular Mass: 186.11180903
Monoisotopic Mass: 186.08351713
SMILES and InChIs

SMILES:
[13CH2]([13C@@H]1[13C@H]([13C@@H]([13C@H]([13CH](O1)O)O)O)O)O
Canonical SMILES:
O[13CH2][13C@H]1O[13CH](O)[13C@@H]([13C@H]([13C@@H]1O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
WQZGKKKJIJFFOK-NYKRWLDMSA-N

Cite this record

CBID:135173 http://www.chembase.cn/molecule-135173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S,6R)-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxane-2,3,4,5-tetrol
IUPAC Traditional name
(3R,4S,5S,6R)-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxane-2,3,4,5-tetrol
Synonyms
Labeled Glucose
D-Glucose-ul-13C
Dextrose-13C6
D-Glucose-13C6
D-葡萄糖-ul-13C
葡萄糖-13C6
CAS Number
110187-42-3
MDL Number
MFCD00037544
PubChem SID
24881941
24864278
162229448
PubChem CID
10954241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10954241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.298101  H Acceptors
H Donor LogD (pH = 5.5) -2.93254 
LogD (pH = 7.4) -2.932594  Log P -2.9325392 
Molar Refractivity 35.9234 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-152 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +52.0°, c = 2 in H2O (trace NH4OH) expand Show data source
Mass Shift
M+6 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Isotopic Purity
30 atom % 13C expand Show data source
75 atom % 13C expand Show data source
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 181.91 by atom % calculation expand Show data source
mol wt 186.05 by atom % calculation expand Show data source
mol wt 186.06 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6H12O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 389374 external link
Packaging
1, 2, 3, 10 g in glass bottle
100, 250 mg in glass bottle
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.
Sigma Aldrich - 660663 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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