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7635-11-2 molecular structure
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(3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

ChemBase ID: 153878
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
Canonical SMILES:
OC[C@@H]1OC(O)[C@H]([C@H]([C@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?/m0/s1
InChIKey:
WQZGKKKJIJFFOK-HOWGCPQDSA-N

Cite this record

CBID:153878 http://www.chembase.cn/molecule-153878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
dl-allose
Synonyms
L-Allose
CAS Number
7635-11-2
EC Number
231-565-3
MDL Number
MFCD00085373
PubChem SID
162248017
PubChem CID
12285879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
63962 external link Add to cart Please log in.
Data Source Data ID
PubChem 12285879 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)
Optical Rotation
[α]/D -13.0±1.0°, c = 1 in H2O expand Show data source
MSDS Link
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
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C6H12O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 63962 external link
Other Notes
Currently available only in Europe.
Application
L-Allose is a pure enantiomer that may be used with other aldose substrates such as D-lyxose, D-mannose, L-ribose, and D-talose to identify, differentiate and characterize aldose isomerase(s) and epimerase(s).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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