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35438-40-5 molecular structure
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(3S,5R,6R)-2-(hydroxymethyl)-6-{[(3S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

ChemBase ID: 172540
Molecular Formular: C12H22O11
Molecular Mass: 342.29648
Monoisotopic Mass: 342.11621152
SMILES and InChIs

SMILES:
O1[C@H](O[C@@H]2C(O[C@H]([C@H](O)C2O)O)CO)[C@H](O)C([C@@H](C1CO)O)O
Canonical SMILES:
OCC1O[C@@H](O)[C@@H](C([C@@H]1O[C@H]1OC(CO)[C@H](C([C@H]1O)O)O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8-,9-,10-,11-,12-/m1/s1
InChIKey:
GUBGYTABKSRVRQ-BEQFSKIZSA-N

Cite this record

CBID:172540 http://www.chembase.cn/molecule-172540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,5R,6R)-2-(hydroxymethyl)-6-{[(3S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
IUPAC Traditional name
(3S,5R,6R)-2-(hydroxymethyl)-6-{[(3S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Synonyms
4-O-α-D-Mannopyranosyl-D-mannopyrannose
α-D-Man-[1-4]D-man
4-O-α-Mannobiose
Man-α-1,4-Man
4-O-α-D-Mannopyranosyl-D-mannose
CAS Number
35438-40-5
PubChem SID
164228450
PubChem CID
45039681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M166345 external link Add to cart
PubChem 45039681 external link
Data Source Data ID Price
TRC
M166345 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.2543745  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.703376 
LogD (pH = 7.4) -4.7034354  Log P -4.703375 
Molar Refractivity 68.3367 cm3 Polarizability 28.969793 Å3
Polar Surface Area 189.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
105-108°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M166345 external link
4-O-α-D-Mannopyranosyl-D-mannose is used in the preparation of immunostimulants, useful as materials for foods as well.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Imamura, L., et al.: Biol. Pharm. Bull., 17, 596 (1994)
  • • ,Perrin, S., et al.: J. Appl. Microbiol., 90, 859 (1994)
  • • Olano-Martin, E., et al.: J. Appl. Microbiol., 93, 505 (1994)
  • • Gibson, G., et al.: J. Food Sci., 69, 141 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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